N-[1-[4-[[(4-aminocyclohexyl)-(cyclopropylmethyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

C30H44N8O3 — CID 154651109

IUPACN-[1-[4-[[(4-aminocyclohexyl)-(cyclopropylmethyl)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(CC4CC4)C4CCC(N)CC4)cc3)c(=O)n2)CC1
InChIInChI=1S/C30H44N8O3/c1-30(2,32)27(39)35-15-17-36(18-16-35)28(40)33-26-13-14-38(29(41)34-26)25-9-5-22(6-10-25)20-37(19-21-3-4-21)24-11-7-23(31)8-12-24/h5-6,9-10,13-14,21,23-24H,3-4,7-8,11-12,15-20,31-32H2,1-2H3,(H,33,34,40,41)
InChIKeyXPBFDDSOZWWEMY-UHFFFAOYSA-N
MW564.74 g/mol
LogP2.13
Rot. Bonds8

About N-[1-[4-[[(4-aminocyclohexyl)-(cyclopropylmethyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

N-[1-[4-[[(4-aminocyclohexyl)-(cyclopropylmethyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (PubChem CID 154651109) has the molecular formula C30H44N8O3 and a molecular weight of 564.74 g/mol. Its IUPAC name is N-[1-[4-[[(4-aminocyclohexyl)-(cyclopropylmethyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[[(4-aminocyclohexyl)-(cyclopropylmethyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
PubChem CID154651109
Molecular FormulaC30H44N8O3
Molecular Weight564.74 g/mol
Exact Mass564.35
IUPAC NameN-[1-[4-[[(4-aminocyclohexyl)-(cyclopropylmethyl)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(CC4CC4)C4CCC(N)CC4)cc3)c(=O)n2)CC1
InChIInChI=1S/C30H44N8O3/c1-30(2,32)27(39)35-15-17-36(18-16-35)28(40)33-26-13-14-38(29(41)34-26)25-9-5-22(6-10-25)20-37(19-21-3-4-21)24-11-7-23(31)8-12-24/h5-6,9-10,13-14,21,23-24H,3-4,7-8,11-12,15-20,31-32H2,1-2H3,(H,33,34,40,41)
InChIKeyXPBFDDSOZWWEMY-UHFFFAOYSA-N
XLogP2.13
TPSA142.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.74
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-[2-[(4-aminocyclohexyl)amino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154650805
N-[1-[4-[[[(1R)-3-aminocyclopentyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 155008591
N-[1-[4-[[[(2R,4S)-4-amino-2-bicyclo[3.1.1]heptanyl]-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 155006552
N-[1-[4-[[(4-aminocyclohexyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-aminopropanoyl)piperazine-1-carboxamide;hydrochloride
CID 154997530
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-[2-[(4R)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
CID 154651978
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
4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-(methylamino)ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154652658
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-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 155006500
N-[1-[4-[2-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154650335

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[(4-aminocyclohexyl)-(cyclopropylmethyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?
The IUPAC name of N-[1-[4-[[(4-aminocyclohexyl)-(cyclopropylmethyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (CID 154651109) is N-[1-[4-[[(4-aminocyclohexyl)-(cyclopropylmethyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[1-[4-[[(4-aminocyclohexyl)-(cyclopropylmethyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?
The canonical SMILES for N-[1-[4-[[(4-aminocyclohexyl)-(cyclopropylmethyl)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(CC4CC4)C4CCC(N)CC4)cc3)c(=O)n2)CC1.
What is the InChIKey of N-[1-[4-[[(4-aminocyclohexyl)-(cyclopropylmethyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?
The InChIKey is XPBFDDSOZWWEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N8O3/c1-30(2,32)27(39)35-15-17-36(18-16-35)28(40)33-26-13-14-38(29(41)34-26)25-9-5-22(6-10-25)20-37(19-21-3-4-21)24-11-7-23(31)8-12-24/h5-6,9-10,13-14,21,23-24H,3-4,7-8,11-12,15-20,31-32H2,1-2H3,(H,33,34,40,41).
What are the key properties of N-[1-[4-[[(4-aminocyclohexyl)-(cyclopropylmethyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?
N-[1-[4-[[(4-aminocyclohexyl)-(cyclopropylmethyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide has a molecular weight of 564.74 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[(4-aminocyclohexyl)-(cyclopropylmethyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 154651109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).