5,6-diamino-N-[(4-fluorophenyl)methyl]-2-[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-2-yl]pyrimidine-4-carboxamide

C27H26FN7O — CID 142236174

IUPAC5,6-diamino-N-[(4-fluorophenyl)methyl]-2-[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-2-yl]pyrimidine-4-carboxamide
SMILESNc1nc(C2CCc3ccccc3N2Cc2ccccn2)nc(C(=O)NCc2ccc(F)cc2)c1N
InChIInChI=1S/C27H26FN7O/c28-19-11-8-17(9-12-19)15-32-27(36)24-23(29)25(30)34-26(33-24)22-13-10-18-5-1-2-7-21(18)35(22)16-20-6-3-4-14-31-20/h1-9,11-12,14,22H,10,13,15-16,29H2,(H,32,36)(H2,30,33,34)
InChIKeyDSPPHKVHEIFWEQ-UHFFFAOYSA-N
MW483.55 g/mol
LogP3.80
Rot. Bonds6

About 5,6-diamino-N-[(4-fluorophenyl)methyl]-2-[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-2-yl]pyrimidine-4-carboxamide

5,6-diamino-N-[(4-fluorophenyl)methyl]-2-[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-2-yl]pyrimidine-4-carboxamide (PubChem CID 142236174) has the molecular formula C27H26FN7O and a molecular weight of 483.55 g/mol. Its IUPAC name is 5,6-diamino-N-[(4-fluorophenyl)methyl]-2-[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-2-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5,6-diamino-N-[(4-fluorophenyl)methyl]-2-[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-2-yl]pyrimidine-4-carboxamide
PubChem CID142236174
Molecular FormulaC27H26FN7O
Molecular Weight483.55 g/mol
Exact Mass483.22
IUPAC Name5,6-diamino-N-[(4-fluorophenyl)methyl]-2-[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-2-yl]pyrimidine-4-carboxamide
SMILESNc1nc(C2CCc3ccccc3N2Cc2ccccn2)nc(C(=O)NCc2ccc(F)cc2)c1N
InChIInChI=1S/C27H26FN7O/c28-19-11-8-17(9-12-19)15-32-27(36)24-23(29)25(30)34-26(33-24)22-13-10-18-5-1-2-7-21(18)35(22)16-20-6-3-4-14-31-20/h1-9,11-12,14,22H,10,13,15-16,29H2,(H,32,36)(H2,30,33,34)
InChIKeyDSPPHKVHEIFWEQ-UHFFFAOYSA-N
XLogP3.80
TPSA123.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,6-diamino-N-[(4-fluorophenyl)methyl]-2-[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-2-yl]pyrimidine-4-carboxamide?
The IUPAC name of 5,6-diamino-N-[(4-fluorophenyl)methyl]-2-[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-2-yl]pyrimidine-4-carboxamide (CID 142236174) is 5,6-diamino-N-[(4-fluorophenyl)methyl]-2-[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-2-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5,6-diamino-N-[(4-fluorophenyl)methyl]-2-[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-2-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 5,6-diamino-N-[(4-fluorophenyl)methyl]-2-[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-2-yl]pyrimidine-4-carboxamide is Nc1nc(C2CCc3ccccc3N2Cc2ccccn2)nc(C(=O)NCc2ccc(F)cc2)c1N.
What is the InChIKey of 5,6-diamino-N-[(4-fluorophenyl)methyl]-2-[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-2-yl]pyrimidine-4-carboxamide?
The InChIKey is DSPPHKVHEIFWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O/c28-19-11-8-17(9-12-19)15-32-27(36)24-23(29)25(30)34-26(33-24)22-13-10-18-5-1-2-7-21(18)35(22)16-20-6-3-4-14-31-20/h1-9,11-12,14,22H,10,13,15-16,29H2,(H,32,36)(H2,30,33,34).
What are the key properties of 5,6-diamino-N-[(4-fluorophenyl)methyl]-2-[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-2-yl]pyrimidine-4-carboxamide?
5,6-diamino-N-[(4-fluorophenyl)methyl]-2-[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-2-yl]pyrimidine-4-carboxamide has a molecular weight of 483.55 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-N-[(4-fluorophenyl)methyl]-2-[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-2-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 142236174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).