6-N-(4-pyrrolidin-1-ylphenyl)-4-N-quinolin-8-ylpyrimidine-4,6-diamine

C23H22N6 — CID 112866920

IUPAC6-N-(4-pyrrolidin-1-ylphenyl)-4-N-quinolin-8-ylpyrimidine-4,6-diamine
SMILESc1cnc2c(Nc3cc(Nc4ccc(N5CCCC5)cc4)ncn3)cccc2c1
InChIInChI=1S/C23H22N6/c1-2-14-29(13-1)19-10-8-18(9-11-19)27-21-15-22(26-16-25-21)28-20-7-3-5-17-6-4-12-24-23(17)20/h3-12,15-16H,1-2,13-14H2,(H2,25,26,27,28)
InChIKeyUWHXMVWGCYTINZ-UHFFFAOYSA-N
MW382.47 g/mol
LogP5.11
Rot. Bonds5

About 6-N-(4-pyrrolidin-1-ylphenyl)-4-N-quinolin-8-ylpyrimidine-4,6-diamine

6-N-(4-pyrrolidin-1-ylphenyl)-4-N-quinolin-8-ylpyrimidine-4,6-diamine (PubChem CID 112866920) has the molecular formula C23H22N6 and a molecular weight of 382.47 g/mol. Its IUPAC name is 6-N-(4-pyrrolidin-1-ylphenyl)-4-N-quinolin-8-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(4-pyrrolidin-1-ylphenyl)-4-N-quinolin-8-ylpyrimidine-4,6-diamine
PubChem CID112866920
Molecular FormulaC23H22N6
Molecular Weight382.47 g/mol
Exact Mass382.19
IUPAC Name6-N-(4-pyrrolidin-1-ylphenyl)-4-N-quinolin-8-ylpyrimidine-4,6-diamine
SMILESc1cnc2c(Nc3cc(Nc4ccc(N5CCCC5)cc4)ncn3)cccc2c1
InChIInChI=1S/C23H22N6/c1-2-14-29(13-1)19-10-8-18(9-11-19)27-21-15-22(26-16-25-21)28-20-7-3-5-17-6-4-12-24-23(17)20/h3-12,15-16H,1-2,13-14H2,(H2,25,26,27,28)
InChIKeyUWHXMVWGCYTINZ-UHFFFAOYSA-N
XLogP5.11
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.47
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)-4-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112931777
6-N-(4-ethylphenyl)-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 112865422
4-N-quinolin-8-yl-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112866611
N-[4-[[6-(quinolin-8-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112866755
2-[[6-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112866933
6-N-(2-morpholin-4-ylethyl)-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 112857696
N-(4-piperidin-1-ylphenyl)-N'-quinolin-8-yloxamide
CID 108527715
4-N-quinolin-8-yl-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112866573
6-pyrrolidin-1-yl-4-N-quinolin-8-ylpyrimidine-4,5-diamine
CID 19137290
2-(4-piperidin-1-ylanilino)-N-quinolin-8-ylacetamide
CID 109010517
6-N-quinolin-8-yl-4-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine
CID 112867081
6-N-(4-ethylphenyl)-2-methyl-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 112877598

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-pyrrolidin-1-ylphenyl)-4-N-quinolin-8-ylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(4-pyrrolidin-1-ylphenyl)-4-N-quinolin-8-ylpyrimidine-4,6-diamine (CID 112866920) is 6-N-(4-pyrrolidin-1-ylphenyl)-4-N-quinolin-8-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(4-pyrrolidin-1-ylphenyl)-4-N-quinolin-8-ylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(4-pyrrolidin-1-ylphenyl)-4-N-quinolin-8-ylpyrimidine-4,6-diamine is c1cnc2c(Nc3cc(Nc4ccc(N5CCCC5)cc4)ncn3)cccc2c1.
What is the InChIKey of 6-N-(4-pyrrolidin-1-ylphenyl)-4-N-quinolin-8-ylpyrimidine-4,6-diamine?
The InChIKey is UWHXMVWGCYTINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6/c1-2-14-29(13-1)19-10-8-18(9-11-19)27-21-15-22(26-16-25-21)28-20-7-3-5-17-6-4-12-24-23(17)20/h3-12,15-16H,1-2,13-14H2,(H2,25,26,27,28).
What are the key properties of 6-N-(4-pyrrolidin-1-ylphenyl)-4-N-quinolin-8-ylpyrimidine-4,6-diamine?
6-N-(4-pyrrolidin-1-ylphenyl)-4-N-quinolin-8-ylpyrimidine-4,6-diamine has a molecular weight of 382.47 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-pyrrolidin-1-ylphenyl)-4-N-quinolin-8-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 112866920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).