6-[5-(3,3-dimethylbut-1-en-2-ylamino)-3-pyridinyl]-5-fluoro-4-[2-[(3-methyl-2-pyridin-4-yl-4-pyridinyl)amino]prop-2-enimidoyl]pyridin-3-amine

C30H31FN8 — CID 145033493

IUPAC6-[5-(3,3-dimethylbut-1-en-2-ylamino)-3-pyridinyl]-5-fluoro-4-[2-[(3-methyl-2-pyridin-4-yl-4-pyridinyl)amino]prop-2-enimidoyl]pyridin-3-amine
SMILES[H]/N=C(\C(=C)Nc1ccnc(-c2ccncc2)c1C)c1c(N)cnc(-c2cncc(NC(=C)C(C)(C)C)c2)c1F
InChIInChI=1S/C30H31FN8/c1-17-24(9-12-36-28(17)20-7-10-34-11-8-20)38-18(2)27(33)25-23(32)16-37-29(26(25)31)21-13-22(15-35-14-21)39-19(3)30(4,5)6/h7-16,33,39H,2-3,32H2,1,4-6H3,(H,36,38)/b33-27+
InChIKeyUFWRTAAEARJDMO-MUGXBBEHSA-N
MW522.63 g/mol
LogP6.60
Rot. Bonds8

About 6-[5-(3,3-dimethylbut-1-en-2-ylamino)-3-pyridinyl]-5-fluoro-4-[2-[(3-methyl-2-pyridin-4-yl-4-pyridinyl)amino]prop-2-enimidoyl]pyridin-3-amine

6-[5-(3,3-dimethylbut-1-en-2-ylamino)-3-pyridinyl]-5-fluoro-4-[2-[(3-methyl-2-pyridin-4-yl-4-pyridinyl)amino]prop-2-enimidoyl]pyridin-3-amine (PubChem CID 145033493) has the molecular formula C30H31FN8 and a molecular weight of 522.63 g/mol. Its IUPAC name is 6-[5-(3,3-dimethylbut-1-en-2-ylamino)-3-pyridinyl]-5-fluoro-4-[2-[(3-methyl-2-pyridin-4-yl-4-pyridinyl)amino]prop-2-enimidoyl]pyridin-3-amine.

Molecular Properties

Compound Name6-[5-(3,3-dimethylbut-1-en-2-ylamino)-3-pyridinyl]-5-fluoro-4-[2-[(3-methyl-2-pyridin-4-yl-4-pyridinyl)amino]prop-2-enimidoyl]pyridin-3-amine
PubChem CID145033493
Molecular FormulaC30H31FN8
Molecular Weight522.63 g/mol
Exact Mass522.27
IUPAC Name6-[5-(3,3-dimethylbut-1-en-2-ylamino)-3-pyridinyl]-5-fluoro-4-[2-[(3-methyl-2-pyridin-4-yl-4-pyridinyl)amino]prop-2-enimidoyl]pyridin-3-amine
SMILES[H]/N=C(\C(=C)Nc1ccnc(-c2ccncc2)c1C)c1c(N)cnc(-c2cncc(NC(=C)C(C)(C)C)c2)c1F
InChIInChI=1S/C30H31FN8/c1-17-24(9-12-36-28(17)20-7-10-34-11-8-20)38-18(2)27(33)25-23(32)16-37-29(26(25)31)21-13-22(15-35-14-21)39-19(3)30(4,5)6/h7-16,33,39H,2-3,32H2,1,4-6H3,(H,36,38)/b33-27+
InChIKeyUFWRTAAEARJDMO-MUGXBBEHSA-N
XLogP6.60
TPSA125.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[5-(3,3-dimethylbut-1-en-2-ylamino)-3-pyridinyl]-5-fluoro-4-[2-[(3-methyl-2-pyridin-4-yl-4-pyridinyl)amino]prop-2-enimidoyl]pyridin-3-amine with MolForge

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Launch Full Analysis

Related Compounds

N-3-Pyridinyl-9-acridinamine
CID 53313
4-(4-Methylpiperazino)-2-(2-pyridyl)quinoline
CID 453063
Quinoline, 4-(4-methyl-1-piperazinyl)-2-(3-pyridinyl)-
CID 453068
4-(4-Methylpiperazino)-2-(4-pyridyl)quinoline
CID 453071
3-(4-Fluorophenyl)-2-(pyridin-4-yl)-1h-pyrrolo[3,2-b]pyridine
CID 11833097
4'-(4-Pyridyl)-2,2':6',2''-terpyridine
CID 11438308
N-[2-(Dimethylamino)ethyl]-2-(3-pyridyl)quinolin-4-amine
CID 453066
2,2':4',2''-Terpyridine, 6'-(2-pyridinyl)-
CID 9972674
2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)quinolin-4-amine
CID 10086873
4-N-methyl-6-(2-piperazin-1-yl-4-pyridinyl)-2-N-pyrazin-2-ylpyridine-2,4-diamine
CID 56948749
7-[6-(dimethylamino)-3-pyridinyl]-N-[[(2R)-1-methylpiperazin-2-yl]methyl]pyrido[3,4-b]pyrazin-5-amine
CID 66554658
6-(2-piperazin-1-yl-4-pyridinyl)-2-N-pyrazin-2-ylpyridine-2,4-diamine
CID 67127879

Frequently Asked Questions

What is the IUPAC name of 6-[5-(3,3-dimethylbut-1-en-2-ylamino)-3-pyridinyl]-5-fluoro-4-[2-[(3-methyl-2-pyridin-4-yl-4-pyridinyl)amino]prop-2-enimidoyl]pyridin-3-amine?
The IUPAC name of 6-[5-(3,3-dimethylbut-1-en-2-ylamino)-3-pyridinyl]-5-fluoro-4-[2-[(3-methyl-2-pyridin-4-yl-4-pyridinyl)amino]prop-2-enimidoyl]pyridin-3-amine (CID 145033493) is 6-[5-(3,3-dimethylbut-1-en-2-ylamino)-3-pyridinyl]-5-fluoro-4-[2-[(3-methyl-2-pyridin-4-yl-4-pyridinyl)amino]prop-2-enimidoyl]pyridin-3-amine.
What is the SMILES notation for 6-[5-(3,3-dimethylbut-1-en-2-ylamino)-3-pyridinyl]-5-fluoro-4-[2-[(3-methyl-2-pyridin-4-yl-4-pyridinyl)amino]prop-2-enimidoyl]pyridin-3-amine?
The canonical SMILES for 6-[5-(3,3-dimethylbut-1-en-2-ylamino)-3-pyridinyl]-5-fluoro-4-[2-[(3-methyl-2-pyridin-4-yl-4-pyridinyl)amino]prop-2-enimidoyl]pyridin-3-amine is [H]/N=C(\C(=C)Nc1ccnc(-c2ccncc2)c1C)c1c(N)cnc(-c2cncc(NC(=C)C(C)(C)C)c2)c1F.
What is the InChIKey of 6-[5-(3,3-dimethylbut-1-en-2-ylamino)-3-pyridinyl]-5-fluoro-4-[2-[(3-methyl-2-pyridin-4-yl-4-pyridinyl)amino]prop-2-enimidoyl]pyridin-3-amine?
The InChIKey is UFWRTAAEARJDMO-MUGXBBEHSA-N. The full InChI is InChI=1S/C30H31FN8/c1-17-24(9-12-36-28(17)20-7-10-34-11-8-20)38-18(2)27(33)25-23(32)16-37-29(26(25)31)21-13-22(15-35-14-21)39-19(3)30(4,5)6/h7-16,33,39H,2-3,32H2,1,4-6H3,(H,36,38)/b33-27+.
What are the key properties of 6-[5-(3,3-dimethylbut-1-en-2-ylamino)-3-pyridinyl]-5-fluoro-4-[2-[(3-methyl-2-pyridin-4-yl-4-pyridinyl)amino]prop-2-enimidoyl]pyridin-3-amine?
6-[5-(3,3-dimethylbut-1-en-2-ylamino)-3-pyridinyl]-5-fluoro-4-[2-[(3-methyl-2-pyridin-4-yl-4-pyridinyl)amino]prop-2-enimidoyl]pyridin-3-amine has a molecular weight of 522.63 g/mol, XLogP of 6.60, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3,3-dimethylbut-1-en-2-ylamino)-3-pyridinyl]-5-fluoro-4-[2-[(3-methyl-2-pyridin-4-yl-4-pyridinyl)amino]prop-2-enimidoyl]pyridin-3-amine is sourced from PubChem (CID 145033493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).