6-N-[2-[5-(diethylamino)pentan-2-ylamino]-6-methylpyrimidin-4-yl]-2-methylquinoline-4,6-diamine;hydrochloride

C24H36ClN7 — CID 54603599

IUPAC6-N-[2-[5-(diethylamino)pentan-2-ylamino]-6-methylpyrimidin-4-yl]-2-methylquinoline-4,6-diamine;hydrochloride
SMILESCCN(CC)CCCC(C)Nc1nc(C)cc(Nc2ccc3nc(C)cc(N)c3c2)n1.Cl
InChIInChI=1S/C24H35N7.ClH/c1-6-31(7-2)12-8-9-16(3)27-24-28-18(5)14-23(30-24)29-19-10-11-22-20(15-19)21(25)13-17(4)26-22;/h10-11,13-16H,6-9,12H2,1-5H3,(H2,25,26)(H2,27,28,29,30);1H
InChIKeyURTRMMHOVZQXRF-UHFFFAOYSA-N
MW458.05 g/mol
LogP5.31
Rot. Bonds10

About 6-N-[2-[5-(diethylamino)pentan-2-ylamino]-6-methylpyrimidin-4-yl]-2-methylquinoline-4,6-diamine;hydrochloride

6-N-[2-[5-(diethylamino)pentan-2-ylamino]-6-methylpyrimidin-4-yl]-2-methylquinoline-4,6-diamine;hydrochloride (PubChem CID 54603599) has the molecular formula C24H36ClN7 and a molecular weight of 458.05 g/mol. Its IUPAC name is 6-N-[2-[5-(diethylamino)pentan-2-ylamino]-6-methylpyrimidin-4-yl]-2-methylquinoline-4,6-diamine;hydrochloride.

Molecular Properties

Compound Name6-N-[2-[5-(diethylamino)pentan-2-ylamino]-6-methylpyrimidin-4-yl]-2-methylquinoline-4,6-diamine;hydrochloride
PubChem CID54603599
Molecular FormulaC24H36ClN7
Molecular Weight458.05 g/mol
Exact Mass457.27
IUPAC Name6-N-[2-[5-(diethylamino)pentan-2-ylamino]-6-methylpyrimidin-4-yl]-2-methylquinoline-4,6-diamine;hydrochloride
SMILESCCN(CC)CCCC(C)Nc1nc(C)cc(Nc2ccc3nc(C)cc(N)c3c2)n1.Cl
InChIInChI=1S/C24H35N7.ClH/c1-6-31(7-2)12-8-9-16(3)27-24-28-18(5)14-23(30-24)29-19-10-11-22-20(15-19)21(25)13-17(4)26-22;/h10-11,13-16H,6-9,12H2,1-5H3,(H2,25,26)(H2,27,28,29,30);1H
InChIKeyURTRMMHOVZQXRF-UHFFFAOYSA-N
XLogP5.31
TPSA91.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.05
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-[2-[5-(diethylamino)pentan-2-ylamino]-6-methylpyrimidin-4-yl]-2-methylquinoline-4,6-diamine;hydrochloride?
The IUPAC name of 6-N-[2-[5-(diethylamino)pentan-2-ylamino]-6-methylpyrimidin-4-yl]-2-methylquinoline-4,6-diamine;hydrochloride (CID 54603599) is 6-N-[2-[5-(diethylamino)pentan-2-ylamino]-6-methylpyrimidin-4-yl]-2-methylquinoline-4,6-diamine;hydrochloride.
What is the SMILES notation for 6-N-[2-[5-(diethylamino)pentan-2-ylamino]-6-methylpyrimidin-4-yl]-2-methylquinoline-4,6-diamine;hydrochloride?
The canonical SMILES for 6-N-[2-[5-(diethylamino)pentan-2-ylamino]-6-methylpyrimidin-4-yl]-2-methylquinoline-4,6-diamine;hydrochloride is CCN(CC)CCCC(C)Nc1nc(C)cc(Nc2ccc3nc(C)cc(N)c3c2)n1.Cl.
What is the InChIKey of 6-N-[2-[5-(diethylamino)pentan-2-ylamino]-6-methylpyrimidin-4-yl]-2-methylquinoline-4,6-diamine;hydrochloride?
The InChIKey is URTRMMHOVZQXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7.ClH/c1-6-31(7-2)12-8-9-16(3)27-24-28-18(5)14-23(30-24)29-19-10-11-22-20(15-19)21(25)13-17(4)26-22;/h10-11,13-16H,6-9,12H2,1-5H3,(H2,25,26)(H2,27,28,29,30);1H.
What are the key properties of 6-N-[2-[5-(diethylamino)pentan-2-ylamino]-6-methylpyrimidin-4-yl]-2-methylquinoline-4,6-diamine;hydrochloride?
6-N-[2-[5-(diethylamino)pentan-2-ylamino]-6-methylpyrimidin-4-yl]-2-methylquinoline-4,6-diamine;hydrochloride has a molecular weight of 458.05 g/mol, XLogP of 5.31, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[5-(diethylamino)pentan-2-ylamino]-6-methylpyrimidin-4-yl]-2-methylquinoline-4,6-diamine;hydrochloride is sourced from PubChem (CID 54603599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).