3-[amino(quinolin-6-ylmethyl)amino]-5-[3-fluoro-4-[methyl-(3-methylcyclopentyl)phosphanyl]phenyl]pyrazin-2-amine

C27H30FN6P — CID 175621659

IUPAC3-[amino(quinolin-6-ylmethyl)amino]-5-[3-fluoro-4-[methyl-(3-methylcyclopentyl)phosphanyl]phenyl]pyrazin-2-amine
SMILESCC1CCC(P(C)c2ccc(-c3cnc(N)c(N(N)Cc4ccc5ncccc5c4)n3)cc2F)C1
InChIInChI=1S/C27H30FN6P/c1-17-5-8-21(12-17)35(2)25-10-7-20(14-22(25)28)24-15-32-26(29)27(33-24)34(30)16-18-6-9-23-19(13-18)4-3-11-31-23/h3-4,6-7,9-11,13-15,17,21H,5,8,12,16,30H2,1-2H3,(H2,29,32)
InChIKeyNPTHAAUBGLNMEK-UHFFFAOYSA-N
MW488.55 g/mol
LogP5.22
Rot. Bonds6

About 3-[amino(quinolin-6-ylmethyl)amino]-5-[3-fluoro-4-[methyl-(3-methylcyclopentyl)phosphanyl]phenyl]pyrazin-2-amine

3-[amino(quinolin-6-ylmethyl)amino]-5-[3-fluoro-4-[methyl-(3-methylcyclopentyl)phosphanyl]phenyl]pyrazin-2-amine (PubChem CID 175621659) has the molecular formula C27H30FN6P and a molecular weight of 488.55 g/mol. Its IUPAC name is 3-[amino(quinolin-6-ylmethyl)amino]-5-[3-fluoro-4-[methyl-(3-methylcyclopentyl)phosphanyl]phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[amino(quinolin-6-ylmethyl)amino]-5-[3-fluoro-4-[methyl-(3-methylcyclopentyl)phosphanyl]phenyl]pyrazin-2-amine
PubChem CID175621659
Molecular FormulaC27H30FN6P
Molecular Weight488.55 g/mol
Exact Mass488.23
IUPAC Name3-[amino(quinolin-6-ylmethyl)amino]-5-[3-fluoro-4-[methyl-(3-methylcyclopentyl)phosphanyl]phenyl]pyrazin-2-amine
SMILESCC1CCC(P(C)c2ccc(-c3cnc(N)c(N(N)Cc4ccc5ncccc5c4)n3)cc2F)C1
InChIInChI=1S/C27H30FN6P/c1-17-5-8-21(12-17)35(2)25-10-7-20(14-22(25)28)24-15-32-26(29)27(33-24)34(30)16-18-6-9-23-19(13-18)4-3-11-31-23/h3-4,6-7,9-11,13-15,17,21H,5,8,12,16,30H2,1-2H3,(H2,29,32)
InChIKeyNPTHAAUBGLNMEK-UHFFFAOYSA-N
XLogP5.22
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]pyrazol-1-yl]-N-oxopropanamide;ethane
CID 143578639
2-[amino(quinolin-6-ylmethyl)amino]-6-[3-(methylsulfanylamino)phenyl]pyridin-3-amine
CID 155149925
4-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]-2-pyridinyl]-N-(oxan-4-yl)benzamide
CID 139324782
ethyl 2-[[4-[[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]amino]phenyl]-methoxyphosphanyl]oxyacetate
CID 175621550
4-[[methyl(quinolin-6-ylmethyl)amino]methyl]aniline
CID 43458332
N-methyl-N-(quinolin-6-ylmethyl)piperidin-4-amine
CID 43607729
2-[amino(quinolin-6-ylmethyl)amino]-6-pyrazol-1-ylpyridin-3-amine
CID 139321591
3-[amino(1,5-naphthyridin-2-ylmethyl)amino]-5-(4-methylphosphanyl-2-phosphanylphenyl)pyrazin-2-amine
CID 175622019
4-[6-[ethenyl(quinolin-6-ylmethyl)amino]-5-methyl-2-pyridinyl]-2-fluoro-N-propylbenzamide
CID 123396694
3-N-ethyl-3-N-(quinolin-6-ylmethyl)benzene-1,3-diamine
CID 63229505
6-[[6-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
CID 24965874
2-chloro-N-methyl-N-(quinolin-6-ylmethyl)cyclohexan-1-amine
CID 102637488

Frequently Asked Questions

What is the IUPAC name of 3-[amino(quinolin-6-ylmethyl)amino]-5-[3-fluoro-4-[methyl-(3-methylcyclopentyl)phosphanyl]phenyl]pyrazin-2-amine?
The IUPAC name of 3-[amino(quinolin-6-ylmethyl)amino]-5-[3-fluoro-4-[methyl-(3-methylcyclopentyl)phosphanyl]phenyl]pyrazin-2-amine (CID 175621659) is 3-[amino(quinolin-6-ylmethyl)amino]-5-[3-fluoro-4-[methyl-(3-methylcyclopentyl)phosphanyl]phenyl]pyrazin-2-amine.
What is the SMILES notation for 3-[amino(quinolin-6-ylmethyl)amino]-5-[3-fluoro-4-[methyl-(3-methylcyclopentyl)phosphanyl]phenyl]pyrazin-2-amine?
The canonical SMILES for 3-[amino(quinolin-6-ylmethyl)amino]-5-[3-fluoro-4-[methyl-(3-methylcyclopentyl)phosphanyl]phenyl]pyrazin-2-amine is CC1CCC(P(C)c2ccc(-c3cnc(N)c(N(N)Cc4ccc5ncccc5c4)n3)cc2F)C1.
What is the InChIKey of 3-[amino(quinolin-6-ylmethyl)amino]-5-[3-fluoro-4-[methyl-(3-methylcyclopentyl)phosphanyl]phenyl]pyrazin-2-amine?
The InChIKey is NPTHAAUBGLNMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN6P/c1-17-5-8-21(12-17)35(2)25-10-7-20(14-22(25)28)24-15-32-26(29)27(33-24)34(30)16-18-6-9-23-19(13-18)4-3-11-31-23/h3-4,6-7,9-11,13-15,17,21H,5,8,12,16,30H2,1-2H3,(H2,29,32).
What are the key properties of 3-[amino(quinolin-6-ylmethyl)amino]-5-[3-fluoro-4-[methyl-(3-methylcyclopentyl)phosphanyl]phenyl]pyrazin-2-amine?
3-[amino(quinolin-6-ylmethyl)amino]-5-[3-fluoro-4-[methyl-(3-methylcyclopentyl)phosphanyl]phenyl]pyrazin-2-amine has a molecular weight of 488.55 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino(quinolin-6-ylmethyl)amino]-5-[3-fluoro-4-[methyl-(3-methylcyclopentyl)phosphanyl]phenyl]pyrazin-2-amine is sourced from PubChem (CID 175621659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).