N-[1-[4-[[(3-amino-1-bicyclo[1.1.1]pentanyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

C23H31N7O2 — CID 154650942

IUPACN-[1-[4-[[(3-amino-1-bicyclo[1.1.1]pentanyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
SMILESCCN(Cc1ccc(-n2ccc(NC(=O)N3CCNCC3)nc2=O)cc1)C12CC(N)(C1)C2
InChIInChI=1S/C23H31N7O2/c1-2-29(23-14-22(24,15-23)16-23)13-17-3-5-18(6-4-17)30-10-7-19(27-21(30)32)26-20(31)28-11-8-25-9-12-28/h3-7,10,25H,2,8-9,11-16,24H2,1H3,(H,26,27,31,32)
InChIKeyOZRLVTAURDIRKL-UHFFFAOYSA-N
MW437.55 g/mol
LogP1.13
Rot. Bonds6

About N-[1-[4-[[(3-amino-1-bicyclo[1.1.1]pentanyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

N-[1-[4-[[(3-amino-1-bicyclo[1.1.1]pentanyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 154650942) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is N-[1-[4-[[(3-amino-1-bicyclo[1.1.1]pentanyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[[(3-amino-1-bicyclo[1.1.1]pentanyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID154650942
Molecular FormulaC23H31N7O2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC NameN-[1-[4-[[(3-amino-1-bicyclo[1.1.1]pentanyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
SMILESCCN(Cc1ccc(-n2ccc(NC(=O)N3CCNCC3)nc2=O)cc1)C12CC(N)(C1)C2
InChIInChI=1S/C23H31N7O2/c1-2-29(23-14-22(24,15-23)16-23)13-17-3-5-18(6-4-17)30-10-7-19(27-21(30)32)26-20(31)28-11-8-25-9-12-28/h3-7,10,25H,2,8-9,11-16,24H2,1H3,(H,26,27,31,32)
InChIKeyOZRLVTAURDIRKL-UHFFFAOYSA-N
XLogP1.13
TPSA108.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[4-[[[(1S,3R)-3-aminocyclohexyl]-methylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 168747641
N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154652100
N-[1-[4-[[4-(1-aminoethyl)piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651199
N-[1-[4-[2-[(4-aminocyclohexyl)amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651586
N-[1-[4-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651648
N-[1-[4-[2-[(3-aminocyclobutyl)methyl-methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154652351
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-[[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651580
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-[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-[2-[(6-aminospiro[3.3]heptan-2-yl)amino]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 167383382
N-[1-[4-[(3-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 155006466

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[(3-amino-1-bicyclo[1.1.1]pentanyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-[1-[4-[[(3-amino-1-bicyclo[1.1.1]pentanyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (CID 154650942) is N-[1-[4-[[(3-amino-1-bicyclo[1.1.1]pentanyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[1-[4-[[(3-amino-1-bicyclo[1.1.1]pentanyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[1-[4-[[(3-amino-1-bicyclo[1.1.1]pentanyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is CCN(Cc1ccc(-n2ccc(NC(=O)N3CCNCC3)nc2=O)cc1)C12CC(N)(C1)C2.
What is the InChIKey of N-[1-[4-[[(3-amino-1-bicyclo[1.1.1]pentanyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is OZRLVTAURDIRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O2/c1-2-29(23-14-22(24,15-23)16-23)13-17-3-5-18(6-4-17)30-10-7-19(27-21(30)32)26-20(31)28-11-8-25-9-12-28/h3-7,10,25H,2,8-9,11-16,24H2,1H3,(H,26,27,31,32).
What are the key properties of N-[1-[4-[[(3-amino-1-bicyclo[1.1.1]pentanyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?
N-[1-[4-[[(3-amino-1-bicyclo[1.1.1]pentanyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 437.55 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[(3-amino-1-bicyclo[1.1.1]pentanyl)-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 154650942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).