N-[1-[[(1R)-1-[4-[diethylamino(hydroxy)methyl]-2,5-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide

About N-[1-[[(1R)-1-[4-[diethylamino(hydroxy)methyl]-2,5-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide

N-[1-[[(1R)-1-[4-[diethylamino(hydroxy)methyl]-2,5-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide (PubChem CID 143778695) has the molecular formula C25H34F2N6O3 and a molecular weight of 504.58 g/mol. Its IUPAC name is N-[1-[[(1R)-1-[4-[diethylamino(hydroxy)methyl]-2,5-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name	N-[1-[[(1R)-1-[4-[diethylamino(hydroxy)methyl]-2,5-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide
PubChem CID	143778695
Molecular Formula	C25H34F2N6O3
Molecular Weight	504.58 g/mol
Exact Mass	504.27
IUPAC Name	N-[1-[[(1R)-1-[4-[diethylamino(hydroxy)methyl]-2,5-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide
SMILES	CCN(CC)C(O)c1cc(F)c([C@@H](C)NC(=O)C2(NC(=O)c3cnc(NC(C)C)nc3)CC2)cc1F
InChI	InChI=1S/C25H34F2N6O3/c1-6-33(7-2)22(35)18-11-19(26)17(10-20(18)27)15(5)31-23(36)25(8-9-25)32-21(34)16-12-28-24(29-13-16)30-14(3)4/h10-15,22,35H,6-9H2,1-5H3,(H,31,36)(H,32,34)(H,28,29,30)/t15-,22?/m1/s1
InChIKey	FQSQASADYCTVIW-JGHKVMFLSA-N
XLogP	3.05
TPSA	119.48 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(1R)-1-[4-[diethylamino(hydroxy)methyl]-2,5-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide?

The IUPAC name of N-[1-[[(1R)-1-[4-[diethylamino(hydroxy)methyl]-2,5-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide (CID 143778695) is N-[1-[[(1R)-1-[4-[diethylamino(hydroxy)methyl]-2,5-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide.

What is the SMILES notation for N-[1-[[(1R)-1-[4-[diethylamino(hydroxy)methyl]-2,5-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide?

The canonical SMILES for N-[1-[[(1R)-1-[4-[diethylamino(hydroxy)methyl]-2,5-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide is CCN(CC)C(O)c1cc(F)c([C@@H](C)NC(=O)C2(NC(=O)c3cnc(NC(C)C)nc3)CC2)cc1F.

What is the InChIKey of N-[1-[[(1R)-1-[4-[diethylamino(hydroxy)methyl]-2,5-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide?

The InChIKey is FQSQASADYCTVIW-JGHKVMFLSA-N. The full InChI is InChI=1S/C25H34F2N6O3/c1-6-33(7-2)22(35)18-11-19(26)17(10-20(18)27)15(5)31-23(36)25(8-9-25)32-21(34)16-12-28-24(29-13-16)30-14(3)4/h10-15,22,35H,6-9H2,1-5H3,(H,31,36)(H,32,34)(H,28,29,30)/t15-,22?/m1/s1.

What are the key properties of N-[1-[[(1R)-1-[4-[diethylamino(hydroxy)methyl]-2,5-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide?

N-[1-[[(1R)-1-[4-[diethylamino(hydroxy)methyl]-2,5-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide has a molecular weight of 504.58 g/mol, XLogP of 3.05, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(1R)-1-[4-[diethylamino(hydroxy)methyl]-2,5-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 143778695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).