N-[1-[4-[[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-3-(2-aminoethyl)azetidine-1-carboxamide

C22H29N7O2 — CID 154650891

IUPACN-[1-[4-[[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-3-(2-aminoethyl)azetidine-1-carboxamide
SMILESNCCC1CN(C(=O)Nc2ccn(-c3ccc(CN4C[C@@H]5C(N)[C@@H]5C4)cc3)c(=O)n2)C1
InChIInChI=1S/C22H29N7O2/c23-7-5-15-10-28(11-15)21(30)25-19-6-8-29(22(31)26-19)16-3-1-14(2-4-16)9-27-12-17-18(13-27)20(17)24/h1-4,6,8,15,17-18,20H,5,7,9-13,23-24H2,(H,25,26,30,31)/t17-,18+,20?
InChIKeyNEBRCBTVJCHOJK-UFRUDQCGSA-N
MW423.52 g/mol
LogP0.43
Rot. Bonds6

About N-[1-[4-[[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-3-(2-aminoethyl)azetidine-1-carboxamide

N-[1-[4-[[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-3-(2-aminoethyl)azetidine-1-carboxamide (PubChem CID 154650891) has the molecular formula C22H29N7O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[1-[4-[[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-3-(2-aminoethyl)azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-3-(2-aminoethyl)azetidine-1-carboxamide
PubChem CID154650891
Molecular FormulaC22H29N7O2
Molecular Weight423.52 g/mol
Exact Mass423.24
IUPAC NameN-[1-[4-[[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-3-(2-aminoethyl)azetidine-1-carboxamide
SMILESNCCC1CN(C(=O)Nc2ccn(-c3ccc(CN4C[C@@H]5C(N)[C@@H]5C4)cc3)c(=O)n2)C1
InChIInChI=1S/C22H29N7O2/c23-7-5-15-10-28(11-15)21(30)25-19-6-8-29(22(31)26-19)16-3-1-14(2-4-16)9-27-12-17-18(13-27)20(17)24/h1-4,6,8,15,17-18,20H,5,7,9-13,23-24H2,(H,25,26,30,31)/t17-,18+,20?
InChIKeyNEBRCBTVJCHOJK-UFRUDQCGSA-N
XLogP0.43
TPSA122.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[1-[4-[[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-3-(2-aminoethyl)azetidine-1-carboxamide with MolForge

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Related Compounds

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
3-amino-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride
CID 154997529
(3R)-3-(aminomethyl)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride
CID 154652637
N-[1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxamide
CID 154650549
(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-[[(1R,6R,7S)-7-amino-3-azabicyclo[4.1.0]heptan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
CID 162516543
(3aS,6aR)-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
CID 154651626
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
4-(2-amino-3-hydroxypropanoyl)-N-[1-[4-[[(5S)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 155006292
tert-butyl N-[(2R)-1-[4-[[1-[4-[[(1R,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-3-fluoro-2-methyl-1-oxopropan-2-yl]carbamate
CID 167383526
[3-[[4-[2-oxo-4-(piperazine-1-carbonylamino)pyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid
CID 154998865
N-[1-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 168747598

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-3-(2-aminoethyl)azetidine-1-carboxamide?
The IUPAC name of N-[1-[4-[[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-3-(2-aminoethyl)azetidine-1-carboxamide (CID 154650891) is N-[1-[4-[[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-3-(2-aminoethyl)azetidine-1-carboxamide.
What is the SMILES notation for N-[1-[4-[[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-3-(2-aminoethyl)azetidine-1-carboxamide?
The canonical SMILES for N-[1-[4-[[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-3-(2-aminoethyl)azetidine-1-carboxamide is NCCC1CN(C(=O)Nc2ccn(-c3ccc(CN4C[C@@H]5C(N)[C@@H]5C4)cc3)c(=O)n2)C1.
What is the InChIKey of N-[1-[4-[[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-3-(2-aminoethyl)azetidine-1-carboxamide?
The InChIKey is NEBRCBTVJCHOJK-UFRUDQCGSA-N. The full InChI is InChI=1S/C22H29N7O2/c23-7-5-15-10-28(11-15)21(30)25-19-6-8-29(22(31)26-19)16-3-1-14(2-4-16)9-27-12-17-18(13-27)20(17)24/h1-4,6,8,15,17-18,20H,5,7,9-13,23-24H2,(H,25,26,30,31)/t17-,18+,20?.
What are the key properties of N-[1-[4-[[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-3-(2-aminoethyl)azetidine-1-carboxamide?
N-[1-[4-[[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-3-(2-aminoethyl)azetidine-1-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-3-(2-aminoethyl)azetidine-1-carboxamide is sourced from PubChem (CID 154650891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).