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

C27H40N8O4 — CID 154651120

IUPACN-[1-[4-[[(4-amino-3-methoxycyclohexyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
SMILESCOC1CC(NCc2ccc(-n3ccc(NC(=O)N4CCN(C(=O)C(C)(C)N)CC4)nc3=O)cc2)CCC1N
InChIInChI=1S/C27H40N8O4/c1-27(2,29)24(36)33-12-14-34(15-13-33)25(37)31-23-10-11-35(26(38)32-23)20-7-4-18(5-8-20)17-30-19-6-9-21(28)22(16-19)39-3/h4-5,7-8,10-11,19,21-22,30H,6,9,12-17,28-29H2,1-3H3,(H,31,32,37,38)
InChIKeyNVTIJMYVHHQXIJ-UHFFFAOYSA-N
MW540.67 g/mol
LogP0.63
Rot. Bonds7

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

N-[1-[4-[[(4-amino-3-methoxycyclohexyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (PubChem CID 154651120) has the molecular formula C27H40N8O4 and a molecular weight of 540.67 g/mol. Its IUPAC name is N-[1-[4-[[(4-amino-3-methoxycyclohexyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[[(4-amino-3-methoxycyclohexyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
PubChem CID154651120
Molecular FormulaC27H40N8O4
Molecular Weight540.67 g/mol
Exact Mass540.32
IUPAC NameN-[1-[4-[[(4-amino-3-methoxycyclohexyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
SMILESCOC1CC(NCc2ccc(-n3ccc(NC(=O)N4CCN(C(=O)C(C)(C)N)CC4)nc3=O)cc2)CCC1N
InChIInChI=1S/C27H40N8O4/c1-27(2,29)24(36)33-12-14-34(15-13-33)25(37)31-23-10-11-35(26(38)32-23)20-7-4-18(5-8-20)17-30-19-6-9-21(28)22(16-19)39-3/h4-5,7-8,10-11,19,21-22,30H,6,9,12-17,28-29H2,1-3H3,(H,31,32,37,38)
InChIKeyNVTIJMYVHHQXIJ-UHFFFAOYSA-N
XLogP0.63
TPSA160.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

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-[[[(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-[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-[[(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)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
tert-butyl N-[2-methyl-1-[4-[[1-[4-[[[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 154652666
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,4R)-4-amino-3-methylpiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154652413
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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[(4-amino-3-methoxycyclohexyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?
The IUPAC name of N-[1-[4-[[(4-amino-3-methoxycyclohexyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (CID 154651120) is N-[1-[4-[[(4-amino-3-methoxycyclohexyl)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-amino-3-methoxycyclohexyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?
The canonical SMILES for N-[1-[4-[[(4-amino-3-methoxycyclohexyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is COC1CC(NCc2ccc(-n3ccc(NC(=O)N4CCN(C(=O)C(C)(C)N)CC4)nc3=O)cc2)CCC1N.
What is the InChIKey of N-[1-[4-[[(4-amino-3-methoxycyclohexyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?
The InChIKey is NVTIJMYVHHQXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N8O4/c1-27(2,29)24(36)33-12-14-34(15-13-33)25(37)31-23-10-11-35(26(38)32-23)20-7-4-18(5-8-20)17-30-19-6-9-21(28)22(16-19)39-3/h4-5,7-8,10-11,19,21-22,30H,6,9,12-17,28-29H2,1-3H3,(H,31,32,37,38).
What are the key properties of N-[1-[4-[[(4-amino-3-methoxycyclohexyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?
N-[1-[4-[[(4-amino-3-methoxycyclohexyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide has a molecular weight of 540.67 g/mol, XLogP of 0.63, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[(4-amino-3-methoxycyclohexyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 154651120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).