N-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide

C35H39N7O — CID 156759676

IUPACN-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)[C@@H](C)C4)cc3)[nH]c3ncc(-c4cnn(CC)c4)c(C)c23)ccc1C
InChIInChI=1S/C35H39N7O/c1-7-31(43)38-30-17-26(10-9-22(30)3)33-32-24(5)29(27-18-37-42(8-2)21-27)19-36-35(32)39-34(33)25-11-13-28(14-12-25)41-16-15-40(6)23(4)20-41/h7,9-14,17-19,21,23H,1,8,15-16,20H2,2-6H3,(H,36,39)(H,38,43)/t23-/m0/s1
InChIKeyIATLMFSWZUUVGK-QHCPKHFHSA-N
MW573.75 g/mol
LogP6.66
Rot. Bonds7

About N-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide

N-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (PubChem CID 156759676) has the molecular formula C35H39N7O and a molecular weight of 573.75 g/mol. Its IUPAC name is N-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
PubChem CID156759676
Molecular FormulaC35H39N7O
Molecular Weight573.75 g/mol
Exact Mass573.32
IUPAC NameN-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)[C@@H](C)C4)cc3)[nH]c3ncc(-c4cnn(CC)c4)c(C)c23)ccc1C
InChIInChI=1S/C35H39N7O/c1-7-31(43)38-30-17-26(10-9-22(30)3)33-32-24(5)29(27-18-37-42(8-2)21-27)19-36-35(32)39-34(33)25-11-13-28(14-12-25)41-16-15-40(6)23(4)20-41/h7,9-14,17-19,21,23H,1,8,15-16,20H2,2-6H3,(H,36,39)(H,38,43)/t23-/m0/s1
InChIKeyIATLMFSWZUUVGK-QHCPKHFHSA-N
XLogP6.66
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.75
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?
The IUPAC name of N-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (CID 156759676) is N-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)[C@@H](C)C4)cc3)[nH]c3ncc(-c4cnn(CC)c4)c(C)c23)ccc1C.
What is the InChIKey of N-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?
The InChIKey is IATLMFSWZUUVGK-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H39N7O/c1-7-31(43)38-30-17-26(10-9-22(30)3)33-32-24(5)29(27-18-37-42(8-2)21-27)19-36-35(32)39-34(33)25-11-13-28(14-12-25)41-16-15-40(6)23(4)20-41/h7,9-14,17-19,21,23H,1,8,15-16,20H2,2-6H3,(H,36,39)(H,38,43)/t23-/m0/s1.
What are the key properties of N-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?
N-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide has a molecular weight of 573.75 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[4-[(3S)-3,4-dimethylpiperazin-1-yl]phenyl]-5-(1-ethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 156759676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).