N-[3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]prop-2-enamide;(3S)-1-(2-fluoroethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-fluoroethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;N-[3-[[2-[4-[[1-(2-fluoroethyl)pyrrolidin-3-yl]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;4-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane

C81H101ClF4N20O8S3 — CID 159625843

IUPACN-[3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]prop-2-enamide;(3S)-1-(2-fluoroethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-fluoroethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;N-[3-[[2-[4-[[1-(2-fluoroethyl)pyrrolidin-3-yl]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;4-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane
SMILESC=CC(=O)Nc1cccc(Oc2nc(Cl)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)C4CCN(CCF)C4)cc3)nc3[nH]ccc23)c1.CN(c1ccc(N)cc1)[C@H]1CCN(CCF)C1.CN(c1ccc([N+](=O)[O-])cc1)[C@H]1CCN(CCF)C1.O=[N+]([O-])c1ccc(N[C@H]2CCN(CCF)C2)cc1.S.S.S
InChIInChI=1S/C28H30FN7O2.C15H11ClN4O2.C13H18FN3O2.C13H20FN3.C12H16FN3O2.3H2S/c1-3-25(37)31-20-5-4-6-23(17-20)38-27-24-11-14-30-26(24)33-28(34-27)32-19-7-9-21(10-8-19)35(2)22-12-15-36(18-22)16-13-29;1-2-12(21)18-9-4-3-5-10(8-9)22-14-11-6-7-17-13(11)19-15(16)20-14;1-15(13-6-8-16(10-13)9-7-14)11-2-4-12(5-3-11)17(18)19;1-16(12-4-2-11(15)3-5-12)13-6-8-17(10-13)9-7-14;13-6-8-15-7-5-11(9-15)14-10-1-3-12(4-2-10)16(17)18;;;/h3-11,14,17,22H,1,12-13,15-16,18H2,2H3,(H,31,37)(H2,30,32,33,34);2-8H,1H2,(H,18,21)(H,17,19,20);2-5,13H,6-10H2,1H3;2-5,13H,6-10,15H2,1H3;1-4,11,14H,5-9H2;3*1H2/t;;2*13-;11-;;;/m..000.../s1
InChIKeyMOLZQPGIRHOWJG-AVVZSRMUSA-N
MW1690.48 g/mol
LogP14.84
Rot. Bonds28

About N-[3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]prop-2-enamide;(3S)-1-(2-fluoroethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-fluoroethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;N-[3-[[2-[4-[[1-(2-fluoroethyl)pyrrolidin-3-yl]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;4-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane

N-[3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]prop-2-enamide;(3S)-1-(2-fluoroethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-fluoroethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;N-[3-[[2-[4-[[1-(2-fluoroethyl)pyrrolidin-3-yl]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;4-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane (PubChem CID 159625843) has the molecular formula C81H101ClF4N20O8S3 and a molecular weight of 1690.48 g/mol. Its IUPAC name is N-[3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]prop-2-enamide;(3S)-1-(2-fluoroethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-fluoroethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;N-[3-[[2-[4-[[1-(2-fluoroethyl)pyrrolidin-3-yl]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;4-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane.

Molecular Properties

Compound NameN-[3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]prop-2-enamide;(3S)-1-(2-fluoroethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-fluoroethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;N-[3-[[2-[4-[[1-(2-fluoroethyl)pyrrolidin-3-yl]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;4-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane
PubChem CID159625843
Molecular FormulaC81H101ClF4N20O8S3
Molecular Weight1690.48 g/mol
Exact Mass1688.69
IUPAC NameN-[3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]prop-2-enamide;(3S)-1-(2-fluoroethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-fluoroethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;N-[3-[[2-[4-[[1-(2-fluoroethyl)pyrrolidin-3-yl]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;4-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane
SMILESC=CC(=O)Nc1cccc(Oc2nc(Cl)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)C4CCN(CCF)C4)cc3)nc3[nH]ccc23)c1.CN(c1ccc(N)cc1)[C@H]1CCN(CCF)C1.CN(c1ccc([N+](=O)[O-])cc1)[C@H]1CCN(CCF)C1.O=[N+]([O-])c1ccc(N[C@H]2CCN(CCF)C2)cc1.S.S.S
InChIInChI=1S/C28H30FN7O2.C15H11ClN4O2.C13H18FN3O2.C13H20FN3.C12H16FN3O2.3H2S/c1-3-25(37)31-20-5-4-6-23(17-20)38-27-24-11-14-30-26(24)33-28(34-27)32-19-7-9-21(10-8-19)35(2)22-12-15-36(18-22)16-13-29;1-2-12(21)18-9-4-3-5-10(8-9)22-14-11-6-7-17-13(11)19-15(16)20-14;1-15(13-6-8-16(10-13)9-7-14)11-2-4-12(5-3-11)17(18)19;1-16(12-4-2-11(15)3-5-12)13-6-8-17(10-13)9-7-14;13-6-8-15-7-5-11(9-15)14-10-1-3-12(4-2-10)16(17)18;;;/h3-11,14,17,22H,1,12-13,15-16,18H2,2H3,(H,31,37)(H2,30,32,33,34);2-8H,1H2,(H,18,21)(H,17,19,20);2-5,13H,6-10H2,1H3;2-5,13H,6-10,15H2,1H3;1-4,11,14H,5-9H2;3*1H2/t;;2*13-;11-;;;/m..000.../s1
InChIKeyMOLZQPGIRHOWJG-AVVZSRMUSA-N
XLogP14.84
TPSA318.84 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001690.48
LogP ≤ 514.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]prop-2-enamide;(3S)-1-(2-fluoroethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-fluoroethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;N-[3-[[2-[4-[[1-(2-fluoroethyl)pyrrolidin-3-yl]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;4-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]prop-2-enamide;(3S)-1-(2-fluoroethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-fluoroethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;N-[3-[[2-[4-[[1-(2-fluoroethyl)pyrrolidin-3-yl]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;4-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane?
The IUPAC name of N-[3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]prop-2-enamide;(3S)-1-(2-fluoroethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-fluoroethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;N-[3-[[2-[4-[[1-(2-fluoroethyl)pyrrolidin-3-yl]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;4-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane (CID 159625843) is N-[3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]prop-2-enamide;(3S)-1-(2-fluoroethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-fluoroethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;N-[3-[[2-[4-[[1-(2-fluoroethyl)pyrrolidin-3-yl]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;4-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane.
What is the SMILES notation for N-[3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]prop-2-enamide;(3S)-1-(2-fluoroethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-fluoroethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;N-[3-[[2-[4-[[1-(2-fluoroethyl)pyrrolidin-3-yl]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;4-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane?
The canonical SMILES for N-[3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]prop-2-enamide;(3S)-1-(2-fluoroethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-fluoroethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;N-[3-[[2-[4-[[1-(2-fluoroethyl)pyrrolidin-3-yl]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;4-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane is C=CC(=O)Nc1cccc(Oc2nc(Cl)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)C4CCN(CCF)C4)cc3)nc3[nH]ccc23)c1.CN(c1ccc(N)cc1)[C@H]1CCN(CCF)C1.CN(c1ccc([N+](=O)[O-])cc1)[C@H]1CCN(CCF)C1.O=[N+]([O-])c1ccc(N[C@H]2CCN(CCF)C2)cc1.S.S.S.
What is the InChIKey of N-[3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]prop-2-enamide;(3S)-1-(2-fluoroethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-fluoroethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;N-[3-[[2-[4-[[1-(2-fluoroethyl)pyrrolidin-3-yl]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;4-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane?
The InChIKey is MOLZQPGIRHOWJG-AVVZSRMUSA-N. The full InChI is InChI=1S/C28H30FN7O2.C15H11ClN4O2.C13H18FN3O2.C13H20FN3.C12H16FN3O2.3H2S/c1-3-25(37)31-20-5-4-6-23(17-20)38-27-24-11-14-30-26(24)33-28(34-27)32-19-7-9-21(10-8-19)35(2)22-12-15-36(18-22)16-13-29;1-2-12(21)18-9-4-3-5-10(8-9)22-14-11-6-7-17-13(11)19-15(16)20-14;1-15(13-6-8-16(10-13)9-7-14)11-2-4-12(5-3-11)17(18)19;1-16(12-4-2-11(15)3-5-12)13-6-8-17(10-13)9-7-14;13-6-8-15-7-5-11(9-15)14-10-1-3-12(4-2-10)16(17)18;;;/h3-11,14,17,22H,1,12-13,15-16,18H2,2H3,(H,31,37)(H2,30,32,33,34);2-8H,1H2,(H,18,21)(H,17,19,20);2-5,13H,6-10H2,1H3;2-5,13H,6-10,15H2,1H3;1-4,11,14H,5-9H2;3*1H2/t;;2*13-;11-;;;/m..000.../s1.
What are the key properties of N-[3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]prop-2-enamide;(3S)-1-(2-fluoroethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-fluoroethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;N-[3-[[2-[4-[[1-(2-fluoroethyl)pyrrolidin-3-yl]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;4-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane?
N-[3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]prop-2-enamide;(3S)-1-(2-fluoroethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-fluoroethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;N-[3-[[2-[4-[[1-(2-fluoroethyl)pyrrolidin-3-yl]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;4-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane has a molecular weight of 1690.48 g/mol, XLogP of 14.84, 28 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]prop-2-enamide;(3S)-1-(2-fluoroethyl)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;(3S)-1-(2-fluoroethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine;N-[3-[[2-[4-[[1-(2-fluoroethyl)pyrrolidin-3-yl]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;4-N-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane is sourced from PubChem (CID 159625843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).