6-[(Z)-N'-[(3-acetamidocyclopentyl)methyl-aminoamino]carbamimidoyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide

C23H31FN8O3 — CID 143754057

IUPAC6-[(Z)-N'-[(3-acetamidocyclopentyl)methyl-aminoamino]carbamimidoyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
SMILESCOc1cc(CNC(=O)c2cc(/C(N)=N/N(N)CC3CCC(NC(C)=O)C3)nc(C)n2)ccc1F
InChIInChI=1S/C23H31FN8O3/c1-13-28-19(22(25)31-32(26)12-16-4-6-17(8-16)30-14(2)33)10-20(29-13)23(34)27-11-15-5-7-18(24)21(9-15)35-3/h5,7,9-10,16-17H,4,6,8,11-12,26H2,1-3H3,(H2,25,31)(H,27,34)(H,30,33)
InChIKeyRRSHWDPOCRTAOC-UHFFFAOYSA-N
MW486.55 g/mol
LogP0.96
Rot. Bonds9

About 6-[(Z)-N'-[(3-acetamidocyclopentyl)methyl-aminoamino]carbamimidoyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide

6-[(Z)-N'-[(3-acetamidocyclopentyl)methyl-aminoamino]carbamimidoyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 143754057) has the molecular formula C23H31FN8O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is 6-[(Z)-N'-[(3-acetamidocyclopentyl)methyl-aminoamino]carbamimidoyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(Z)-N'-[(3-acetamidocyclopentyl)methyl-aminoamino]carbamimidoyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
PubChem CID143754057
Molecular FormulaC23H31FN8O3
Molecular Weight486.55 g/mol
Exact Mass486.25
IUPAC Name6-[(Z)-N'-[(3-acetamidocyclopentyl)methyl-aminoamino]carbamimidoyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
SMILESCOc1cc(CNC(=O)c2cc(/C(N)=N/N(N)CC3CCC(NC(C)=O)C3)nc(C)n2)ccc1F
InChIInChI=1S/C23H31FN8O3/c1-13-28-19(22(25)31-32(26)12-16-4-6-17(8-16)30-14(2)33)10-20(29-13)23(34)27-11-15-5-7-18(24)21(9-15)35-3/h5,7,9-10,16-17H,4,6,8,11-12,26H2,1-3H3,(H2,25,31)(H,27,34)(H,30,33)
InChIKeyRRSHWDPOCRTAOC-UHFFFAOYSA-N
XLogP0.96
TPSA160.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[(Z)-N'-[(3-acetamidocyclopentyl)methyl-aminoamino]carbamimidoyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-[[(1S,3R)-3-acetamidocyclopentyl]methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 68776666
6-carbamimidoyl-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 141231946
4-[1-[(4-acetamidocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 70268683
tert-butyl N-[(1R)-3-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclopentyl]carbamate
CID 143754080
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(1S)-3-(methanesulfonamido)cyclopentyl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide
CID 143754346
6-[5-[4-(acetamidomethyl)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 89184205
6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;cyclohexanol;methanol
CID 143754275
N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 68746957
N-[(4-fluoro-3-methoxyphenyl)methyl]-4-[2-[[4-[(2-iodoacetyl)amino]cyclohexyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide
CID 70268221
4-[2-[[4-(aminomethyl)cyclohexyl]methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 68744699
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[4-[(2-hydroxyacetyl)amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
CID 71465810
N-[(4-fluoro-3-methoxyphenyl)methyl]-4-[2-[[(1R,3S)-3-hydroxycyclopentyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide
CID 70268715

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-N'-[(3-acetamidocyclopentyl)methyl-aminoamino]carbamimidoyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[(Z)-N'-[(3-acetamidocyclopentyl)methyl-aminoamino]carbamimidoyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide (CID 143754057) is 6-[(Z)-N'-[(3-acetamidocyclopentyl)methyl-aminoamino]carbamimidoyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(Z)-N'-[(3-acetamidocyclopentyl)methyl-aminoamino]carbamimidoyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[(Z)-N'-[(3-acetamidocyclopentyl)methyl-aminoamino]carbamimidoyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide is COc1cc(CNC(=O)c2cc(/C(N)=N/N(N)CC3CCC(NC(C)=O)C3)nc(C)n2)ccc1F.
What is the InChIKey of 6-[(Z)-N'-[(3-acetamidocyclopentyl)methyl-aminoamino]carbamimidoyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is RRSHWDPOCRTAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN8O3/c1-13-28-19(22(25)31-32(26)12-16-4-6-17(8-16)30-14(2)33)10-20(29-13)23(34)27-11-15-5-7-18(24)21(9-15)35-3/h5,7,9-10,16-17H,4,6,8,11-12,26H2,1-3H3,(H2,25,31)(H,27,34)(H,30,33).
What are the key properties of 6-[(Z)-N'-[(3-acetamidocyclopentyl)methyl-aminoamino]carbamimidoyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
6-[(Z)-N'-[(3-acetamidocyclopentyl)methyl-aminoamino]carbamimidoyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 486.55 g/mol, XLogP of 0.96, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-N'-[(3-acetamidocyclopentyl)methyl-aminoamino]carbamimidoyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 143754057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).