N-cyclobutyl-2-[3-[(4-fluoropiperidin-1-yl)methyl]anilino]-6-(methylamino)purine-9-carboxamide

C23H29FN8O — CID 177165493

IUPACN-cyclobutyl-2-[3-[(4-fluoropiperidin-1-yl)methyl]anilino]-6-(methylamino)purine-9-carboxamide
SMILESCNc1nc(Nc2cccc(CN3CCC(F)CC3)c2)nc2c1ncn2C(=O)NC1CCC1
InChIInChI=1S/C23H29FN8O/c1-25-20-19-21(32(14-26-19)23(33)28-17-5-3-6-17)30-22(29-20)27-18-7-2-4-15(12-18)13-31-10-8-16(24)9-11-31/h2,4,7,12,14,16-17H,3,5-6,8-11,13H2,1H3,(H,28,33)(H2,25,27,29,30)
InChIKeyMOADVNIVGZIPFN-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.66
Rot. Bonds6

About N-cyclobutyl-2-[3-[(4-fluoropiperidin-1-yl)methyl]anilino]-6-(methylamino)purine-9-carboxamide

N-cyclobutyl-2-[3-[(4-fluoropiperidin-1-yl)methyl]anilino]-6-(methylamino)purine-9-carboxamide (PubChem CID 177165493) has the molecular formula C23H29FN8O and a molecular weight of 452.54 g/mol. Its IUPAC name is N-cyclobutyl-2-[3-[(4-fluoropiperidin-1-yl)methyl]anilino]-6-(methylamino)purine-9-carboxamide.

Molecular Properties

Compound NameN-cyclobutyl-2-[3-[(4-fluoropiperidin-1-yl)methyl]anilino]-6-(methylamino)purine-9-carboxamide
PubChem CID177165493
Molecular FormulaC23H29FN8O
Molecular Weight452.54 g/mol
Exact Mass452.24
IUPAC NameN-cyclobutyl-2-[3-[(4-fluoropiperidin-1-yl)methyl]anilino]-6-(methylamino)purine-9-carboxamide
SMILESCNc1nc(Nc2cccc(CN3CCC(F)CC3)c2)nc2c1ncn2C(=O)NC1CCC1
InChIInChI=1S/C23H29FN8O/c1-25-20-19-21(32(14-26-19)23(33)28-17-5-3-6-17)30-22(29-20)27-18-7-2-4-15(12-18)13-31-10-8-16(24)9-11-31/h2,4,7,12,14,16-17H,3,5-6,8-11,13H2,1H3,(H,28,33)(H2,25,27,29,30)
InChIKeyMOADVNIVGZIPFN-UHFFFAOYSA-N
XLogP3.66
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-[[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]methyl]anilino]-N-cyclobutyl-6-(methylamino)purine-9-carboxamide
CID 177165643
1-[[3-[[6-(methylamino)-7H-purin-2-yl]amino]phenyl]methyl]piperidine-4-carboxylic acid
CID 177165542
2-N-[3-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-N-methyl-7H-purine-2,6-diamine
CID 177165567
6-N-(1-benzylpiperidin-4-yl)-2-N-[3-(dimethylamino)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117091108
tert-butyl N-[4-[[6-[(1-benzylpiperidin-4-yl)amino]-9-cyclopentylpurin-2-yl]amino]cyclohexyl]carbamate
CID 69019914
N-(1-benzylpiperidin-4-yl)-3-[(5-phenylpyrimidin-2-yl)amino]benzamide
CID 164590008
1-[2-[6-[(1-benzylpiperidin-4-yl)amino]-2-(3,4,5-trimethoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117080041
3-[[5-cyclopropyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]propanamide
CID 68622843
N-cyclopentyl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide
CID 18088721
N-[3-[[4-(cyclopentylcarbamoyl)piperidin-1-yl]methyl]phenyl]quinoline-3-carboxamide
CID 118521845
tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate
CID 118420742
[3-[6-(benzylamino)-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]carbamic acid
CID 118420836

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-2-[3-[(4-fluoropiperidin-1-yl)methyl]anilino]-6-(methylamino)purine-9-carboxamide?
The IUPAC name of N-cyclobutyl-2-[3-[(4-fluoropiperidin-1-yl)methyl]anilino]-6-(methylamino)purine-9-carboxamide (CID 177165493) is N-cyclobutyl-2-[3-[(4-fluoropiperidin-1-yl)methyl]anilino]-6-(methylamino)purine-9-carboxamide.
What is the SMILES notation for N-cyclobutyl-2-[3-[(4-fluoropiperidin-1-yl)methyl]anilino]-6-(methylamino)purine-9-carboxamide?
The canonical SMILES for N-cyclobutyl-2-[3-[(4-fluoropiperidin-1-yl)methyl]anilino]-6-(methylamino)purine-9-carboxamide is CNc1nc(Nc2cccc(CN3CCC(F)CC3)c2)nc2c1ncn2C(=O)NC1CCC1.
What is the InChIKey of N-cyclobutyl-2-[3-[(4-fluoropiperidin-1-yl)methyl]anilino]-6-(methylamino)purine-9-carboxamide?
The InChIKey is MOADVNIVGZIPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN8O/c1-25-20-19-21(32(14-26-19)23(33)28-17-5-3-6-17)30-22(29-20)27-18-7-2-4-15(12-18)13-31-10-8-16(24)9-11-31/h2,4,7,12,14,16-17H,3,5-6,8-11,13H2,1H3,(H,28,33)(H2,25,27,29,30).
What are the key properties of N-cyclobutyl-2-[3-[(4-fluoropiperidin-1-yl)methyl]anilino]-6-(methylamino)purine-9-carboxamide?
N-cyclobutyl-2-[3-[(4-fluoropiperidin-1-yl)methyl]anilino]-6-(methylamino)purine-9-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-2-[3-[(4-fluoropiperidin-1-yl)methyl]anilino]-6-(methylamino)purine-9-carboxamide is sourced from PubChem (CID 177165493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).