5-[amino-[(Z)-2-amino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]ethenyl]amino]-N-[1-[4-(fluoromethyl)-2-pyridinyl]ethenyl]-6-methylpyridin-3-amine

C31H40FN9 — CID 143962312

IUPAC5-[amino-[(Z)-2-amino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]ethenyl]amino]-N-[1-[4-(fluoromethyl)-2-pyridinyl]ethenyl]-6-methylpyridin-3-amine
SMILESC=C(Nc1cnc(C)c(N(N)/C=C(\N)c2cncc(N3CCC4(CCN(C)CC4)CC3)c2)c1)c1cc(CF)ccn1
InChIInChI=1S/C31H40FN9/c1-22(29-14-24(17-32)4-9-36-29)38-26-16-30(23(2)37-19-26)41(34)21-28(33)25-15-27(20-35-18-25)40-12-7-31(8-13-40)5-10-39(3)11-6-31/h4,9,14-16,18-21,38H,1,5-8,10-13,17,33-34H2,2-3H3/b28-21-
InChIKeyNZYWXRNMNMFRBL-HFTWOUSFSA-N
MW557.72 g/mol
LogP4.68
Rot. Bonds8

About 5-[amino-[(Z)-2-amino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]ethenyl]amino]-N-[1-[4-(fluoromethyl)-2-pyridinyl]ethenyl]-6-methylpyridin-3-amine

5-[amino-[(Z)-2-amino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]ethenyl]amino]-N-[1-[4-(fluoromethyl)-2-pyridinyl]ethenyl]-6-methylpyridin-3-amine (PubChem CID 143962312) has the molecular formula C31H40FN9 and a molecular weight of 557.72 g/mol. Its IUPAC name is 5-[amino-[(Z)-2-amino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]ethenyl]amino]-N-[1-[4-(fluoromethyl)-2-pyridinyl]ethenyl]-6-methylpyridin-3-amine.

Molecular Properties

Compound Name5-[amino-[(Z)-2-amino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]ethenyl]amino]-N-[1-[4-(fluoromethyl)-2-pyridinyl]ethenyl]-6-methylpyridin-3-amine
PubChem CID143962312
Molecular FormulaC31H40FN9
Molecular Weight557.72 g/mol
Exact Mass557.34
IUPAC Name5-[amino-[(Z)-2-amino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]ethenyl]amino]-N-[1-[4-(fluoromethyl)-2-pyridinyl]ethenyl]-6-methylpyridin-3-amine
SMILESC=C(Nc1cnc(C)c(N(N)/C=C(\N)c2cncc(N3CCC4(CCN(C)CC4)CC3)c2)c1)c1cc(CF)ccn1
InChIInChI=1S/C31H40FN9/c1-22(29-14-24(17-32)4-9-36-29)38-26-16-30(23(2)37-19-26)41(34)21-28(33)25-15-27(20-35-18-25)40-12-7-31(8-13-40)5-10-39(3)11-6-31/h4,9,14-16,18-21,38H,1,5-8,10-13,17,33-34H2,2-3H3/b28-21-
InChIKeyNZYWXRNMNMFRBL-HFTWOUSFSA-N
XLogP4.68
TPSA112.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.72
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[amino-[(Z)-2-amino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]ethenyl]amino]-N-[1-[4-(fluoromethyl)-2-pyridinyl]ethenyl]-6-methylpyridin-3-amine with MolForge

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Related Compounds

US9802918, Example 21
CID 124089594
US9802918, Example 71
CID 124089600
6-(3-fluorophenyl)-N-[3-[6-(2-methyl-4-pyridinyl)-3-pyridinyl]prop-1-en-2-yl]pyridin-3-amine
CID 89033754
N-[1-[6-(2,6-difluorophenyl)-3-fluoro-2-pyridinyl]ethenyl]-4-piperidin-1-ylpyridin-3-amine
CID 89689251
4-[(3S)-3-aminopiperidin-1-yl]-N-[1-(3-fluoro-6-phenyl-2-pyridinyl)prop-1-enyl]pyridin-3-amine
CID 89689276
5-Fluoro-6-(2-fluorophenyl)-2-[1-[(4-piperidin-1-yl-3-pyridinyl)amino]ethenyl]pyridin-3-amine
CID 89689298
N-[5-[amino-[2-imino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 90970375
N-[5-[amino-[2-imino-2-[5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 91376760
4-(2-Fluorobenzenecarboximidoyl)-6-(4-piperidin-1-yl-3-pyridinyl)pyridin-3-amine
CID 123281193
4-[6-(4-Fluoropiperidin-4-yl)pyridine-2-carboximidoyl]-6-pyridin-3-ylpyridin-3-amine
CID 123292957
4-(3-amino-5-methylpiperidin-1-yl)-N-[[6-(3,5-difluoro-4-pyridinyl)-5-fluoro-2-pyridinyl]methyl]pyridin-3-amine
CID 124089469
4-(3-amino-5-methylpiperidin-1-yl)-N-[[6-[2,6-difluoro-4-(3-fluoropiperidin-1-yl)phenyl]-5-fluoro-2-pyridinyl]methyl]pyridin-3-amine
CID 124089748

Frequently Asked Questions

What is the IUPAC name of 5-[amino-[(Z)-2-amino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]ethenyl]amino]-N-[1-[4-(fluoromethyl)-2-pyridinyl]ethenyl]-6-methylpyridin-3-amine?
The IUPAC name of 5-[amino-[(Z)-2-amino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]ethenyl]amino]-N-[1-[4-(fluoromethyl)-2-pyridinyl]ethenyl]-6-methylpyridin-3-amine (CID 143962312) is 5-[amino-[(Z)-2-amino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]ethenyl]amino]-N-[1-[4-(fluoromethyl)-2-pyridinyl]ethenyl]-6-methylpyridin-3-amine.
What is the SMILES notation for 5-[amino-[(Z)-2-amino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]ethenyl]amino]-N-[1-[4-(fluoromethyl)-2-pyridinyl]ethenyl]-6-methylpyridin-3-amine?
The canonical SMILES for 5-[amino-[(Z)-2-amino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]ethenyl]amino]-N-[1-[4-(fluoromethyl)-2-pyridinyl]ethenyl]-6-methylpyridin-3-amine is C=C(Nc1cnc(C)c(N(N)/C=C(\N)c2cncc(N3CCC4(CCN(C)CC4)CC3)c2)c1)c1cc(CF)ccn1.
What is the InChIKey of 5-[amino-[(Z)-2-amino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]ethenyl]amino]-N-[1-[4-(fluoromethyl)-2-pyridinyl]ethenyl]-6-methylpyridin-3-amine?
The InChIKey is NZYWXRNMNMFRBL-HFTWOUSFSA-N. The full InChI is InChI=1S/C31H40FN9/c1-22(29-14-24(17-32)4-9-36-29)38-26-16-30(23(2)37-19-26)41(34)21-28(33)25-15-27(20-35-18-25)40-12-7-31(8-13-40)5-10-39(3)11-6-31/h4,9,14-16,18-21,38H,1,5-8,10-13,17,33-34H2,2-3H3/b28-21-.
What are the key properties of 5-[amino-[(Z)-2-amino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]ethenyl]amino]-N-[1-[4-(fluoromethyl)-2-pyridinyl]ethenyl]-6-methylpyridin-3-amine?
5-[amino-[(Z)-2-amino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]ethenyl]amino]-N-[1-[4-(fluoromethyl)-2-pyridinyl]ethenyl]-6-methylpyridin-3-amine has a molecular weight of 557.72 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino-[(Z)-2-amino-2-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]ethenyl]amino]-N-[1-[4-(fluoromethyl)-2-pyridinyl]ethenyl]-6-methylpyridin-3-amine is sourced from PubChem (CID 143962312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).