1-[C-ethenyl-N-[(Z)-1-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine

C27H32N10 — CID 145245898

IUPAC1-[C-ethenyl-N-[(Z)-1-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine
SMILESC=C/C(=N\C(=C/C)c1cc2c(-c3cc4c(N5CCN(C)CC5)cncc4[nH]3)n[nH]c2cn1)N1CC(N)C1
InChIInChI=1S/C27H32N10/c1-4-20(32-26(5-2)37-15-17(28)16-37)21-11-19-24(13-30-21)33-34-27(19)22-10-18-23(31-22)12-29-14-25(18)36-8-6-35(3)7-9-36/h4-5,10-14,17,31H,2,6-9,15-16,28H2,1,3H3,(H,33,34)/b20-4-,32-26+
InChIKeyXNZCIZGXMBXBOV-JLYBYMEWSA-N
MW496.62 g/mol
LogP2.84
Rot. Bonds5

About 1-[C-ethenyl-N-[(Z)-1-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine

1-[C-ethenyl-N-[(Z)-1-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine (PubChem CID 145245898) has the molecular formula C27H32N10 and a molecular weight of 496.62 g/mol. Its IUPAC name is 1-[C-ethenyl-N-[(Z)-1-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine.

Molecular Properties

Compound Name1-[C-ethenyl-N-[(Z)-1-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine
PubChem CID145245898
Molecular FormulaC27H32N10
Molecular Weight496.62 g/mol
Exact Mass496.28
IUPAC Name1-[C-ethenyl-N-[(Z)-1-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine
SMILESC=C/C(=N\C(=C/C)c1cc2c(-c3cc4c(N5CCN(C)CC5)cncc4[nH]3)n[nH]c2cn1)N1CC(N)C1
InChIInChI=1S/C27H32N10/c1-4-20(32-26(5-2)37-15-17(28)16-37)21-11-19-24(13-30-21)33-34-27(19)22-10-18-23(31-22)12-29-14-25(18)36-8-6-35(3)7-9-36/h4-5,10-14,17,31H,2,6-9,15-16,28H2,1,3H3,(H,33,34)/b20-4-,32-26+
InChIKeyXNZCIZGXMBXBOV-JLYBYMEWSA-N
XLogP2.84
TPSA118.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine
CID 145246231
1-[C-ethenyl-N-[(Z)-1-[3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine
CID 145246503
N-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
CID 137033313
3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-pyridin-4-yl-1H-indazole
CID 137117082
(3E,5E)-N-(3-methylpent-1-en-2-yl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine
CID 145246111
3,3-dimethyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
CID 137033308
2-[(4E,5E)-4-[2-(2,3-dimethylimidazol-4-yl)prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridine
CID 145245985
1-[6-[3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-1H-indazol-5-yl]pyrazin-2-yl]azetidin-3-amine
CID 137116753
5-(5-methoxy-3-pyridinyl)-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine
CID 137033318
3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-piperidin-4-yl-1H-pyrazolo[4,3-b]pyridine
CID 137112601
N,N-dimethyl-2-[[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]ethanamine
CID 137116507
3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
CID 137311576

Frequently Asked Questions

What is the IUPAC name of 1-[C-ethenyl-N-[(Z)-1-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine?
The IUPAC name of 1-[C-ethenyl-N-[(Z)-1-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine (CID 145245898) is 1-[C-ethenyl-N-[(Z)-1-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine.
What is the SMILES notation for 1-[C-ethenyl-N-[(Z)-1-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine?
The canonical SMILES for 1-[C-ethenyl-N-[(Z)-1-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine is C=C/C(=N\C(=C/C)c1cc2c(-c3cc4c(N5CCN(C)CC5)cncc4[nH]3)n[nH]c2cn1)N1CC(N)C1.
What is the InChIKey of 1-[C-ethenyl-N-[(Z)-1-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine?
The InChIKey is XNZCIZGXMBXBOV-JLYBYMEWSA-N. The full InChI is InChI=1S/C27H32N10/c1-4-20(32-26(5-2)37-15-17(28)16-37)21-11-19-24(13-30-21)33-34-27(19)22-10-18-23(31-22)12-29-14-25(18)36-8-6-35(3)7-9-36/h4-5,10-14,17,31H,2,6-9,15-16,28H2,1,3H3,(H,33,34)/b20-4-,32-26+.
What are the key properties of 1-[C-ethenyl-N-[(Z)-1-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine?
1-[C-ethenyl-N-[(Z)-1-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine has a molecular weight of 496.62 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[C-ethenyl-N-[(Z)-1-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine is sourced from PubChem (CID 145245898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).