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

C22H29N7O3 — CID 154650376

IUPACN-[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
SMILESN[C@@H]1[C@H]2CN(Cc3ccc(-n4ccc(NC(=O)N5CCNCC5)nc4=O)cc3)[C@H](CO)[C@@H]12
InChIInChI=1S/C22H29N7O3/c23-20-16-12-28(17(13-30)19(16)20)11-14-1-3-15(4-2-14)29-8-5-18(26-22(29)32)25-21(31)27-9-6-24-7-10-27/h1-5,8,16-17,19-20,24,30H,6-7,9-13,23H2,(H,25,26,31,32)/t16-,17+,19-,20+/m0/s1
InChIKeyROKGSZVNOBAIKV-KVPLUYHFSA-N
MW439.52 g/mol
LogP-0.58
Rot. Bonds5

About 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

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 (PubChem CID 154650376) has the molecular formula C22H29N7O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID154650376
Molecular FormulaC22H29N7O3
Molecular Weight439.52 g/mol
Exact Mass439.23
IUPAC NameN-[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
SMILESN[C@@H]1[C@H]2CN(Cc3ccc(-n4ccc(NC(=O)N5CCNCC5)nc4=O)cc3)[C@H](CO)[C@@H]12
InChIInChI=1S/C22H29N7O3/c23-20-16-12-28(17(13-30)19(16)20)11-14-1-3-15(4-2-14)29-8-5-18(26-22(29)32)25-21(31)27-9-6-24-7-10-27/h1-5,8,16-17,19-20,24,30H,6-7,9-13,23H2,(H,25,26,31,32)/t16-,17+,19-,20+/m0/s1
InChIKeyROKGSZVNOBAIKV-KVPLUYHFSA-N
XLogP-0.58
TPSA128.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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
[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-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651648
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-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-[(2S)-2-amino-3-(3-aminoazetidin-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 155008500
N-[1-[4-[2-[(4S)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651231
N-[1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 168747756

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N[C@@H]1[C@H]2CN(Cc3ccc(-n4ccc(NC(=O)N5CCNCC5)nc4=O)cc3)[C@H](CO)[C@@H]12.
What is the InChIKey of 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?
The InChIKey is ROKGSZVNOBAIKV-KVPLUYHFSA-N. The full InChI is InChI=1S/C22H29N7O3/c23-20-16-12-28(17(13-30)19(16)20)11-14-1-3-15(4-2-14)29-8-5-18(26-22(29)32)25-21(31)27-9-6-24-7-10-27/h1-5,8,16-17,19-20,24,30H,6-7,9-13,23H2,(H,25,26,31,32)/t16-,17+,19-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 439.52 g/mol, XLogP of -0.58, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154650376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).