N-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclohexylmethylamino)-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide

C22H25ClFN5O — CID 91477788

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclohexylmethylamino)-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESCn1cc(NCC2CCCCC2)c2ncnc(C(=O)NCc3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C22H25ClFN5O/c1-29-12-18(25-10-14-5-3-2-4-6-14)19-21(29)20(28-13-27-19)22(30)26-11-15-7-8-17(24)16(23)9-15/h7-9,12-14,25H,2-6,10-11H2,1H3,(H,26,30)
InChIKeyIURSDSNBMSMWCO-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.68
Rot. Bonds6

About N-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclohexylmethylamino)-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclohexylmethylamino)-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 91477788) has the molecular formula C22H25ClFN5O and a molecular weight of 429.93 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclohexylmethylamino)-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclohexylmethylamino)-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID91477788
Molecular FormulaC22H25ClFN5O
Molecular Weight429.93 g/mol
Exact Mass429.17
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclohexylmethylamino)-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESCn1cc(NCC2CCCCC2)c2ncnc(C(=O)NCc3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C22H25ClFN5O/c1-29-12-18(25-10-14-5-3-2-4-6-14)19-21(29)20(28-13-27-19)22(30)26-11-15-7-8-17(24)16(23)9-15/h7-9,12-14,25H,2-6,10-11H2,1H3,(H,26,30)
InChIKeyIURSDSNBMSMWCO-UHFFFAOYSA-N
XLogP4.68
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclohexylmethylamino)-5-methylpyrrolo[3,2-d]pyrimidine-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

7-(cyclohexylmethylamino)-5-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 91349676
7-[(3-chloro-4-fluorophenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 71172843
3-[(4-acetylcyclohexyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 59461416
tert-butyl N-[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]carbamate
CID 91042089
4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid
CID 59461864
[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]carbamic acid
CID 143347030
6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrimidine-4-carboxylic acid
CID 25003192
2-[(3-chloro-4-fluorophenyl)methylamino]-N-cyclohexylacetamide
CID 62537472
methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoate
CID 70947798
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 20824244
3-(chloroamino)-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride
CID 160950216
N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 59461897

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclohexylmethylamino)-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclohexylmethylamino)-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 91477788) is N-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclohexylmethylamino)-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclohexylmethylamino)-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclohexylmethylamino)-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide is Cn1cc(NCC2CCCCC2)c2ncnc(C(=O)NCc3ccc(F)c(Cl)c3)c21.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclohexylmethylamino)-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is IURSDSNBMSMWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O/c1-29-12-18(25-10-14-5-3-2-4-6-14)19-21(29)20(28-13-27-19)22(30)26-11-15-7-8-17(24)16(23)9-15/h7-9,12-14,25H,2-6,10-11H2,1H3,(H,26,30).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclohexylmethylamino)-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclohexylmethylamino)-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 429.93 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclohexylmethylamino)-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 91477788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).