[3-[[4-[2-oxo-4-(piperazine-1-carbonylamino)pyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid

C22H27N7O4 — CID 154998865

IUPAC[3-[[4-[2-oxo-4-(piperazine-1-carbonylamino)pyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid
SMILESO=C(O)NC1C2CN(Cc3ccc(-n4ccc(NC(=O)N5CCNCC5)nc4=O)cc3)CC21
InChIInChI=1S/C22H27N7O4/c30-20(28-9-6-23-7-10-28)24-18-5-8-29(21(31)25-18)15-3-1-14(2-4-15)11-27-12-16-17(13-27)19(16)26-22(32)33/h1-5,8,16-17,19,23,26H,6-7,9-13H2,(H,32,33)(H,24,25,30,31)
InChIKeyDGHXOIPJSRXIGQ-UHFFFAOYSA-N
MW453.50 g/mol
LogP0.37
Rot. Bonds5

About [3-[[4-[2-oxo-4-(piperazine-1-carbonylamino)pyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid

[3-[[4-[2-oxo-4-(piperazine-1-carbonylamino)pyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid (PubChem CID 154998865) has the molecular formula C22H27N7O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is [3-[[4-[2-oxo-4-(piperazine-1-carbonylamino)pyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid.

Molecular Properties

Compound Name[3-[[4-[2-oxo-4-(piperazine-1-carbonylamino)pyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid
PubChem CID154998865
Molecular FormulaC22H27N7O4
Molecular Weight453.50 g/mol
Exact Mass453.21
IUPAC Name[3-[[4-[2-oxo-4-(piperazine-1-carbonylamino)pyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid
SMILESO=C(O)NC1C2CN(Cc3ccc(-n4ccc(NC(=O)N5CCNCC5)nc4=O)cc3)CC21
InChIInChI=1S/C22H27N7O4/c30-20(28-9-6-23-7-10-28)24-18-5-8-29(21(31)25-18)15-3-1-14(2-4-15)11-27-12-16-17(13-27)19(16)26-22(32)33/h1-5,8,16-17,19,23,26H,6-7,9-13H2,(H,32,33)(H,24,25,30,31)
InChIKeyDGHXOIPJSRXIGQ-UHFFFAOYSA-N
XLogP0.37
TPSA131.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[4-[[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651580
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-[3-[(1R,5S)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 167383586
N-[1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154652621
N-[1-[4-[[4-(1-aminoethyl)piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651199
N-[1-[4-[[(1R,2S,5R,6R)-6-amino-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154650376
N-[1-[4-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651648
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-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154650820
(3R)-N-[1-[4-[[4-(1-aminoethyl)piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-3-methylpiperazine-1-carboxamide
CID 154652030
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

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[2-oxo-4-(piperazine-1-carbonylamino)pyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid?
The IUPAC name of [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) is [3-[[4-[2-oxo-4-(piperazine-1-carbonylamino)pyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid.
What is the SMILES notation for [3-[[4-[2-oxo-4-(piperazine-1-carbonylamino)pyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid?
The canonical SMILES for [3-[[4-[2-oxo-4-(piperazine-1-carbonylamino)pyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid is O=C(O)NC1C2CN(Cc3ccc(-n4ccc(NC(=O)N5CCNCC5)nc4=O)cc3)CC21.
What is the InChIKey of [3-[[4-[2-oxo-4-(piperazine-1-carbonylamino)pyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid?
The InChIKey is DGHXOIPJSRXIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O4/c30-20(28-9-6-23-7-10-28)24-18-5-8-29(21(31)25-18)15-3-1-14(2-4-15)11-27-12-16-17(13-27)19(16)26-22(32)33/h1-5,8,16-17,19,23,26H,6-7,9-13H2,(H,32,33)(H,24,25,30,31).
What are the key properties of [3-[[4-[2-oxo-4-(piperazine-1-carbonylamino)pyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid?
[3-[[4-[2-oxo-4-(piperazine-1-carbonylamino)pyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid has a molecular weight of 453.50 g/mol, XLogP of 0.37, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[2-oxo-4-(piperazine-1-carbonylamino)pyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid is sourced from PubChem (CID 154998865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).