N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide

C34H37N7O2 — CID 156759672

IUPACN-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(-c4cnn(C)c4C)c(OC)c23)ccc1C
InChIInChI=1S/C34H37N7O2/c1-7-29(42)37-28-18-24(9-8-21(28)2)30-31-33(43-6)27(26-20-36-40(5)22(26)3)19-35-34(31)38-32(30)23-10-12-25(13-11-23)41-16-14-39(4)15-17-41/h7-13,18-20H,1,14-17H2,2-6H3,(H,35,38)(H,37,42)
InChIKeyPPRFHKKCXYZSAP-UHFFFAOYSA-N
MW575.72 g/mol
LogP5.80
Rot. Bonds7

About N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide

N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (PubChem CID 156759672) has the molecular formula C34H37N7O2 and a molecular weight of 575.72 g/mol. Its IUPAC name is N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
PubChem CID156759672
Molecular FormulaC34H37N7O2
Molecular Weight575.72 g/mol
Exact Mass575.30
IUPAC NameN-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(-c4cnn(C)c4C)c(OC)c23)ccc1C
InChIInChI=1S/C34H37N7O2/c1-7-29(42)37-28-18-24(9-8-21(28)2)30-31-33(43-6)27(26-20-36-40(5)22(26)3)19-35-34(31)38-32(30)23-10-12-25(13-11-23)41-16-14-39(4)15-17-41/h7-13,18-20H,1,14-17H2,2-6H3,(H,35,38)(H,37,42)
InChIKeyPPRFHKKCXYZSAP-UHFFFAOYSA-N
XLogP5.80
TPSA91.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
CID 139210950
N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
CID 139210951
ethyl 4-[4-(4-amino-3-{2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-6-yl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazine-1-carboxylate
CID 25218690
4-[4-(4-amino-3-{2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-6-yl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-N,N-dimethylpiperazine-1-carboxamide
CID 25218691
3-{2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-6-yl}-1-{4-[4-(3-methoxypropyl)piperazin-1-yl]cyclohexyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 25218692
1-(4-(benzyloxy)phenyl)-3-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)urea
CID 44587530
2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,4-dimethyl-6-piperidin-4-yl-9H-carbazole
CID 156213234
1-{4-[4-(4-amino-3-{2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-6-yl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl}ethan-1-one
CID 25218689
N-[3-[4-butoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
CID 168298798
1-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)-3-(3-methoxyphenyl)urea
CID 44587583
6-(1H-indazol-6-yl)-N-(3-methoxyphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 59473155
6-(1H-indazol-6-yl)-N-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 59473273

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?
The IUPAC name of N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide (CID 156759672) is N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(-c4cnn(C)c4C)c(OC)c23)ccc1C.
What is the InChIKey of N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?
The InChIKey is PPRFHKKCXYZSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O2/c1-7-29(42)37-28-18-24(9-8-21(28)2)30-31-33(43-6)27(26-20-36-40(5)22(26)3)19-35-34(31)38-32(30)23-10-12-25(13-11-23)41-16-14-39(4)15-17-41/h7-13,18-20H,1,14-17H2,2-6H3,(H,35,38)(H,37,42).
What are the key properties of N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide?
N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide has a molecular weight of 575.72 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 156759672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).