N-[1-[4-[[[(1R)-3-aminocyclopentyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

C25H36N8O3 — CID 155008591

IUPACN-[1-[4-[[[(1R)-3-aminocyclopentyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
SMILESCC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CN[C@@H]4CCC(N)C4)cc3)c(=O)n2)CC1
InChIInChI=1S/C25H36N8O3/c1-25(2,27)22(34)31-11-13-32(14-12-31)23(35)29-21-9-10-33(24(36)30-21)20-7-3-17(4-8-20)16-28-19-6-5-18(26)15-19/h3-4,7-10,18-19,28H,5-6,11-16,26-27H2,1-2H3,(H,29,30,35,36)/t18?,19-/m1/s1
InChIKeyBRXWVGUHDMMELK-MUMRKEEXSA-N
MW496.62 g/mol
LogP0.62
Rot. Bonds6

About N-[1-[4-[[[(1R)-3-aminocyclopentyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

N-[1-[4-[[[(1R)-3-aminocyclopentyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (PubChem CID 155008591) has the molecular formula C25H36N8O3 and a molecular weight of 496.62 g/mol. Its IUPAC name is N-[1-[4-[[[(1R)-3-aminocyclopentyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[[[(1R)-3-aminocyclopentyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
PubChem CID155008591
Molecular FormulaC25H36N8O3
Molecular Weight496.62 g/mol
Exact Mass496.29
IUPAC NameN-[1-[4-[[[(1R)-3-aminocyclopentyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
SMILESCC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CN[C@@H]4CCC(N)C4)cc3)c(=O)n2)CC1
InChIInChI=1S/C25H36N8O3/c1-25(2,27)22(34)31-11-13-32(14-12-31)23(35)29-21-9-10-33(24(36)30-21)20-7-3-17(4-8-20)16-28-19-6-5-18(26)15-19/h3-4,7-10,18-19,28H,5-6,11-16,26-27H2,1-2H3,(H,29,30,35,36)/t18?,19-/m1/s1
InChIKeyBRXWVGUHDMMELK-MUMRKEEXSA-N
XLogP0.62
TPSA151.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[4-[[[(3R)-3-aminocyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154651719
N-[1-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154651874
N-[1-[4-[[(4-amino-3-methoxycyclohexyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154651120
N-[1-[4-[2-[[(3R)-3-(aminomethyl)cyclopentyl]amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 155008354
N-[1-[4-[[[(1S)-3-aminocyclopentyl]-methylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 155008559
N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154652626
N-[1-[4-[2-[(4-aminocyclohexyl)amino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154650805
N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154652100
N-[1-[4-[2-(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
CID 154998608
N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]-3-(trifluoromethoxy)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
CID 154651866
N-[1-[4-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154652016
N-[1-[4-[[(4-aminocyclohexyl)-(cyclopropylmethyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154651109

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[[(1R)-3-aminocyclopentyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?
The IUPAC name of N-[1-[4-[[[(1R)-3-aminocyclopentyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (CID 155008591) is N-[1-[4-[[[(1R)-3-aminocyclopentyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[1-[4-[[[(1R)-3-aminocyclopentyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?
The canonical SMILES for N-[1-[4-[[[(1R)-3-aminocyclopentyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CN[C@@H]4CCC(N)C4)cc3)c(=O)n2)CC1.
What is the InChIKey of N-[1-[4-[[[(1R)-3-aminocyclopentyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?
The InChIKey is BRXWVGUHDMMELK-MUMRKEEXSA-N. The full InChI is InChI=1S/C25H36N8O3/c1-25(2,27)22(34)31-11-13-32(14-12-31)23(35)29-21-9-10-33(24(36)30-21)20-7-3-17(4-8-20)16-28-19-6-5-18(26)15-19/h3-4,7-10,18-19,28H,5-6,11-16,26-27H2,1-2H3,(H,29,30,35,36)/t18?,19-/m1/s1.
What are the key properties of N-[1-[4-[[[(1R)-3-aminocyclopentyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?
N-[1-[4-[[[(1R)-3-aminocyclopentyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide has a molecular weight of 496.62 g/mol, XLogP of 0.62, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[[(1R)-3-aminocyclopentyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 155008591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).