N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

C27H29N7O4S — CID 118060477

IUPACN-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)[C@H]4CCN(S(C)(=O)=O)C4)cc3)nc3[nH]ccc23)c1
InChIInChI=1S/C27H29N7O4S/c1-4-24(35)29-19-6-5-7-22(16-19)38-26-23-12-14-28-25(23)31-27(32-26)30-18-8-10-20(11-9-18)33(2)21-13-15-34(17-21)39(3,36)37/h4-12,14,16,21H,1,13,15,17H2,2-3H3,(H,29,35)(H2,28,30,31,32)/t21-/m0/s1
InChIKeyKBKRUHYFHCRGLH-NRFANRHFSA-N
MW547.64 g/mol
LogP4.09
Rot. Bonds9

About N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 118060477) has the molecular formula C27H29N7O4S and a molecular weight of 547.64 g/mol. Its IUPAC name is N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
PubChem CID118060477
Molecular FormulaC27H29N7O4S
Molecular Weight547.64 g/mol
Exact Mass547.20
IUPAC NameN-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)[C@H]4CCN(S(C)(=O)=O)C4)cc3)nc3[nH]ccc23)c1
InChIInChI=1S/C27H29N7O4S/c1-4-24(35)29-19-6-5-7-22(16-19)38-26-23-12-14-28-25(23)31-27(32-26)30-18-8-10-20(11-9-18)33(2)21-13-15-34(17-21)39(3,36)37/h4-12,14,16,21H,1,13,15,17H2,2-3H3,(H,29,35)(H2,28,30,31,32)/t21-/m0/s1
InChIKeyKBKRUHYFHCRGLH-NRFANRHFSA-N
XLogP4.09
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 118060477) is N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)[C@H]4CCN(S(C)(=O)=O)C4)cc3)nc3[nH]ccc23)c1.
What is the InChIKey of N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is KBKRUHYFHCRGLH-NRFANRHFSA-N. The full InChI is InChI=1S/C27H29N7O4S/c1-4-24(35)29-19-6-5-7-22(16-19)38-26-23-12-14-28-25(23)31-27(32-26)30-18-8-10-20(11-9-18)33(2)21-13-15-34(17-21)39(3,36)37/h4-12,14,16,21H,1,13,15,17H2,2-3H3,(H,29,35)(H2,28,30,31,32)/t21-/m0/s1.
What are the key properties of N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 547.64 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 118060477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).