N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine

C27H30ClN9O — CID 144622237

IUPACN-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine
SMILESC=N/C(=C\C(=N/COc1ccc2[nH]c(C)cc2c1Cl)N1CCN(c2ccncc2)CC1)Nc1cc(C)[nH]n1
InChIInChI=1S/C27H30ClN9O/c1-18-14-21-22(32-18)4-5-23(27(21)28)38-17-31-26(16-24(29-3)33-25-15-19(2)34-35-25)37-12-10-36(11-13-37)20-6-8-30-9-7-20/h4-9,14-16,32H,3,10-13,17H2,1-2H3,(H2,33,34,35)/b24-16+,31-26+
InChIKeyUYYPTOFVVZHYGC-DNGVKIJJSA-N
MW532.05 g/mol
LogP4.77
Rot. Bonds8

About N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine

N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine (PubChem CID 144622237) has the molecular formula C27H30ClN9O and a molecular weight of 532.05 g/mol. Its IUPAC name is N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine.

Molecular Properties

Compound NameN-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine
PubChem CID144622237
Molecular FormulaC27H30ClN9O
Molecular Weight532.05 g/mol
Exact Mass531.23
IUPAC NameN-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine
SMILESC=N/C(=C\C(=N/COc1ccc2[nH]c(C)cc2c1Cl)N1CCN(c2ccncc2)CC1)Nc1cc(C)[nH]n1
InChIInChI=1S/C27H30ClN9O/c1-18-14-21-22(32-18)4-5-23(27(21)28)38-17-31-26(16-24(29-3)33-25-15-19(2)34-35-25)37-12-10-36(11-13-37)20-6-8-30-9-7-20/h4-9,14-16,32H,3,10-13,17H2,1-2H3,(H2,33,34,35)/b24-16+,31-26+
InChIKeyUYYPTOFVVZHYGC-DNGVKIJJSA-N
XLogP4.77
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.05
LogP ≤ 54.77
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'}

Analyze N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine with MolForge

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Related Compounds

2-(5-methoxy-1H-indol-3-yl)-N-[(6-pyrazol-1-yl-2-pyridinyl)methyl]ethanamine
CID 10736426
N-(3-chloro-4-pyridin-2-yloxyphenyl)-1H-pyrazolo[4,3-b]pyridin-3-amine
CID 53374104
N-(3-chloro-4-phenylmethoxyphenyl)-1H-pyrazolo[4,3-b]pyridin-3-amine
CID 53374407
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole
CID 176395265
2-N-(3-chloro-4-methoxyphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
CID 15980172
US10280171, Example 33
CID 132166819
US10280171, Example 27
CID 132166928
US10280171, Example 34
CID 132166932
US10280171, Example 50
CID 132167017
N-(4-chloro-3-methoxy-1-methylindazol-6-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine
CID 134192157
N-[4-chloro-1-methyl-3-(2-morpholin-4-ylethoxy)indazol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine
CID 134192162
US20230391786, Example 341
CID 170795271

Frequently Asked Questions

What is the IUPAC name of N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine?
The IUPAC name of N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine (CID 144622237) is N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine.
What is the SMILES notation for N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine?
The canonical SMILES for N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine is C=N/C(=C\C(=N/COc1ccc2[nH]c(C)cc2c1Cl)N1CCN(c2ccncc2)CC1)Nc1cc(C)[nH]n1.
What is the InChIKey of N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine?
The InChIKey is UYYPTOFVVZHYGC-DNGVKIJJSA-N. The full InChI is InChI=1S/C27H30ClN9O/c1-18-14-21-22(32-18)4-5-23(27(21)28)38-17-31-26(16-24(29-3)33-25-15-19(2)34-35-25)37-12-10-36(11-13-37)20-6-8-30-9-7-20/h4-9,14-16,32H,3,10-13,17H2,1-2H3,(H2,33,34,35)/b24-16+,31-26+.
What are the key properties of N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine?
N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine has a molecular weight of 532.05 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-pyridin-4-ylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine is sourced from PubChem (CID 144622237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).