N-[1-[4-[2-[(4S)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

C23H33N7O2 — CID 154651231

IUPACN-[1-[4-[2-[(4S)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
SMILESN[C@H]1CCCN(CCc2ccc(-n3ccc(NC(=O)N4CCNCC4)nc3=O)cc2)CC1
InChIInChI=1S/C23H33N7O2/c24-19-2-1-12-28(14-8-19)13-7-18-3-5-20(6-4-18)30-15-9-21(27-23(30)32)26-22(31)29-16-10-25-11-17-29/h3-6,9,15,19,25H,1-2,7-8,10-14,16-17,24H2,(H,26,27,31,32)/t19-/m0/s1
InChIKeyUQSZWXSAAVTPPQ-IBGZPJMESA-N
MW439.56 g/mol
LogP1.03
Rot. Bonds5

About N-[1-[4-[2-[(4S)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

N-[1-[4-[2-[(4S)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 154651231) has the molecular formula C23H33N7O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[1-[4-[2-[(4S)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[2-[(4S)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID154651231
Molecular FormulaC23H33N7O2
Molecular Weight439.56 g/mol
Exact Mass439.27
IUPAC NameN-[1-[4-[2-[(4S)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
SMILESN[C@H]1CCCN(CCc2ccc(-n3ccc(NC(=O)N4CCNCC4)nc3=O)cc2)CC1
InChIInChI=1S/C23H33N7O2/c24-19-2-1-12-28(14-8-19)13-7-18-3-5-20(6-4-18)30-15-9-21(27-23(30)32)26-22(31)29-16-10-25-11-17-29/h3-6,9,15,19,25H,1-2,7-8,10-14,16-17,24H2,(H,26,27,31,32)/t19-/m0/s1
InChIKeyUQSZWXSAAVTPPQ-IBGZPJMESA-N
XLogP1.03
TPSA108.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[1-[4-[2-[(4S)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide with MolForge

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Related Compounds

N-[1-[4-[(3-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 155006466
N-[1-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 168747598
N-[1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 168747756
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-[2-(2-amino-7-azaspiro[3.5]nonan-7-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 155006405
N-[1-[4-[2-(4-aminoazepan-1-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxamide;hydrochloride
CID 162716187
N-[1-[4-[2-[(4-aminocyclohexyl)amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651586
N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154652100
1-[4-[2-(4-aminoazepan-1-yl)ethyl]phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide
CID 154652398
N-[1-[4-[[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651580
(3R)-3-amino-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperidine-1-carboxamide;hydrochloride
CID 154651532
N-[1-[4-[[[(1S,3R)-3-aminocyclohexyl]-methylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 168747641

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[(4S)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-[1-[4-[2-[(4S)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (CID 154651231) is N-[1-[4-[2-[(4S)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[1-[4-[2-[(4S)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[1-[4-[2-[(4S)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is N[C@H]1CCCN(CCc2ccc(-n3ccc(NC(=O)N4CCNCC4)nc3=O)cc2)CC1.
What is the InChIKey of N-[1-[4-[2-[(4S)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is UQSZWXSAAVTPPQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H33N7O2/c24-19-2-1-12-28(14-8-19)13-7-18-3-5-20(6-4-18)30-15-9-21(27-23(30)32)26-22(31)29-16-10-25-11-17-29/h3-6,9,15,19,25H,1-2,7-8,10-14,16-17,24H2,(H,26,27,31,32)/t19-/m0/s1.
What are the key properties of N-[1-[4-[2-[(4S)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?
N-[1-[4-[2-[(4S)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[(4S)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 154651231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).