4-[(2-chloroacetyl)amino]-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-(7H-cyclopenta[b]pyridin-3-yloxy)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;4-(prop-2-enoylamino)-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide

C87H63ClN20O8S2 — CID 157073722

IUPAC4-[(2-chloroacetyl)amino]-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-(7H-cyclopenta[b]pyridin-3-yloxy)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;4-(prop-2-enoylamino)-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(-c4cnc5[nH]ccc5c4)c4occc4n3)c2)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(Oc4cnc5c(c4)C=CC5)c4sccc4n3)c2)cc1.O=C(CCl)Nc1ccc(C(=O)Nc2cccc(Nc3nc(-c4cnc5[nH]ccc5c4)c4sccc4n3)c2)cc1
InChIInChI=1S/C30H22N6O3S.C29H21N7O3.C28H20ClN7O2S/c1-2-26(37)32-20-11-9-18(10-12-20)28(38)33-21-6-4-7-22(16-21)34-30-35-25-13-14-40-27(25)29(36-30)39-23-15-19-5-3-8-24(19)31-17-23;1-2-24(37)32-20-8-6-17(7-9-20)28(38)33-21-4-3-5-22(15-21)34-29-35-23-11-13-39-26(23)25(36-29)19-14-18-10-12-30-27(18)31-16-19;29-14-23(37)32-19-6-4-16(5-7-19)27(38)33-20-2-1-3-21(13-20)34-28-35-22-9-11-39-25(22)24(36-28)18-12-17-8-10-30-26(17)31-15-18/h2-7,9-17H,1,8H2,(H,32,37)(H,33,38)(H,34,35,36);2-16H,1H2,(H,30,31)(H,32,37)(H,33,38)(H,34,35,36);1-13,15H,14H2,(H,30,31)(H,32,37)(H,33,38)(H,34,35,36)
InChIKeyACSODWIRRWZTGP-UHFFFAOYSA-N
MW1616.18 g/mol
LogP18.86
Rot. Bonds22

About 4-[(2-chloroacetyl)amino]-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-(7H-cyclopenta[b]pyridin-3-yloxy)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;4-(prop-2-enoylamino)-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide

4-[(2-chloroacetyl)amino]-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-(7H-cyclopenta[b]pyridin-3-yloxy)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;4-(prop-2-enoylamino)-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 157073722) has the molecular formula C87H63ClN20O8S2 and a molecular weight of 1616.18 g/mol. Its IUPAC name is 4-[(2-chloroacetyl)amino]-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-(7H-cyclopenta[b]pyridin-3-yloxy)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;4-(prop-2-enoylamino)-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-[(2-chloroacetyl)amino]-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-(7H-cyclopenta[b]pyridin-3-yloxy)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;4-(prop-2-enoylamino)-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide
PubChem CID157073722
Molecular FormulaC87H63ClN20O8S2
Molecular Weight1616.18 g/mol
Exact Mass1614.43
IUPAC Name4-[(2-chloroacetyl)amino]-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-(7H-cyclopenta[b]pyridin-3-yloxy)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;4-(prop-2-enoylamino)-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(-c4cnc5[nH]ccc5c4)c4occc4n3)c2)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(Oc4cnc5c(c4)C=CC5)c4sccc4n3)c2)cc1.O=C(CCl)Nc1ccc(C(=O)Nc2cccc(Nc3nc(-c4cnc5[nH]ccc5c4)c4sccc4n3)c2)cc1
InChIInChI=1S/C30H22N6O3S.C29H21N7O3.C28H20ClN7O2S/c1-2-26(37)32-20-11-9-18(10-12-20)28(38)33-21-6-4-7-22(16-21)34-30-35-25-13-14-40-27(25)29(36-30)39-23-15-19-5-3-8-24(19)31-17-23;1-2-24(37)32-20-8-6-17(7-9-20)28(38)33-21-4-3-5-22(15-21)34-29-35-23-11-13-39-26(23)25(36-29)19-14-18-10-12-30-27(18)31-16-19;29-14-23(37)32-19-6-4-16(5-7-19)27(38)33-20-2-1-3-21(13-20)34-28-35-22-9-11-39-25(22)24(36-28)18-12-17-8-10-30-26(17)31-15-18/h2-7,9-17H,1,8H2,(H,32,37)(H,33,38)(H,34,35,36);2-16H,1H2,(H,30,31)(H,32,37)(H,33,38)(H,34,35,36);1-13,15H,14H2,(H,30,31)(H,32,37)(H,33,38)(H,34,35,36)
InChIKeyACSODWIRRWZTGP-UHFFFAOYSA-N
XLogP18.86
TPSA380.65 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001616.18
LogP ≤ 518.86
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(2-chloroacetyl)amino]-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-(7H-cyclopenta[b]pyridin-3-yloxy)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;4-(prop-2-enoylamino)-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloroacetyl)amino]-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-(7H-cyclopenta[b]pyridin-3-yloxy)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;4-(prop-2-enoylamino)-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide?
The IUPAC name of 4-[(2-chloroacetyl)amino]-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-(7H-cyclopenta[b]pyridin-3-yloxy)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;4-(prop-2-enoylamino)-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide (CID 157073722) is 4-[(2-chloroacetyl)amino]-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-(7H-cyclopenta[b]pyridin-3-yloxy)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;4-(prop-2-enoylamino)-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for 4-[(2-chloroacetyl)amino]-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-(7H-cyclopenta[b]pyridin-3-yloxy)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;4-(prop-2-enoylamino)-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide?
The canonical SMILES for 4-[(2-chloroacetyl)amino]-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-(7H-cyclopenta[b]pyridin-3-yloxy)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;4-(prop-2-enoylamino)-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide is C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(-c4cnc5[nH]ccc5c4)c4occc4n3)c2)cc1.C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(Oc4cnc5c(c4)C=CC5)c4sccc4n3)c2)cc1.O=C(CCl)Nc1ccc(C(=O)Nc2cccc(Nc3nc(-c4cnc5[nH]ccc5c4)c4sccc4n3)c2)cc1.
What is the InChIKey of 4-[(2-chloroacetyl)amino]-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-(7H-cyclopenta[b]pyridin-3-yloxy)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;4-(prop-2-enoylamino)-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide?
The InChIKey is ACSODWIRRWZTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N6O3S.C29H21N7O3.C28H20ClN7O2S/c1-2-26(37)32-20-11-9-18(10-12-20)28(38)33-21-6-4-7-22(16-21)34-30-35-25-13-14-40-27(25)29(36-30)39-23-15-19-5-3-8-24(19)31-17-23;1-2-24(37)32-20-8-6-17(7-9-20)28(38)33-21-4-3-5-22(15-21)34-29-35-23-11-13-39-26(23)25(36-29)19-14-18-10-12-30-27(18)31-16-19;29-14-23(37)32-19-6-4-16(5-7-19)27(38)33-20-2-1-3-21(13-20)34-28-35-22-9-11-39-25(22)24(36-28)18-12-17-8-10-30-26(17)31-15-18/h2-7,9-17H,1,8H2,(H,32,37)(H,33,38)(H,34,35,36);2-16H,1H2,(H,30,31)(H,32,37)(H,33,38)(H,34,35,36);1-13,15H,14H2,(H,30,31)(H,32,37)(H,33,38)(H,34,35,36).
What are the key properties of 4-[(2-chloroacetyl)amino]-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-(7H-cyclopenta[b]pyridin-3-yloxy)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;4-(prop-2-enoylamino)-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide?
4-[(2-chloroacetyl)amino]-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-(7H-cyclopenta[b]pyridin-3-yloxy)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;4-(prop-2-enoylamino)-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 1616.18 g/mol, XLogP of 18.86, 22 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloroacetyl)amino]-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide;N-[3-[[4-(7H-cyclopenta[b]pyridin-3-yloxy)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;4-(prop-2-enoylamino)-N-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 157073722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).