N-(2,2-difluoropropyl)-9-ethyl-6-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]purine-8-carboxamide

C20H24F2N8O — CID 123831622

IUPACN-(2,2-difluoropropyl)-9-ethyl-6-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]purine-8-carboxamide
SMILESCCn1c(C(=O)NCC(C)(F)F)nc2c(NC3CCN(c4ccccn4)C3)ncnc21
InChIInChI=1S/C20H24F2N8O/c1-3-30-17-15(28-18(30)19(31)24-11-20(2,21)22)16(25-12-26-17)27-13-7-9-29(10-13)14-6-4-5-8-23-14/h4-6,8,12-13H,3,7,9-11H2,1-2H3,(H,24,31)(H,25,26,27)
InChIKeyWGNBKEVNVBYFDU-UHFFFAOYSA-N
MW430.46 g/mol
LogP2.32
Rot. Bonds7

About N-(2,2-difluoropropyl)-9-ethyl-6-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]purine-8-carboxamide

N-(2,2-difluoropropyl)-9-ethyl-6-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]purine-8-carboxamide (PubChem CID 123831622) has the molecular formula C20H24F2N8O and a molecular weight of 430.46 g/mol. Its IUPAC name is N-(2,2-difluoropropyl)-9-ethyl-6-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]purine-8-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoropropyl)-9-ethyl-6-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]purine-8-carboxamide
PubChem CID123831622
Molecular FormulaC20H24F2N8O
Molecular Weight430.46 g/mol
Exact Mass430.20
IUPAC NameN-(2,2-difluoropropyl)-9-ethyl-6-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]purine-8-carboxamide
SMILESCCn1c(C(=O)NCC(C)(F)F)nc2c(NC3CCN(c4ccccn4)C3)ncnc21
InChIInChI=1S/C20H24F2N8O/c1-3-30-17-15(28-18(30)19(31)24-11-20(2,21)22)16(25-12-26-17)27-13-7-9-29(10-13)14-6-4-5-8-23-14/h4-6,8,12-13H,3,7,9-11H2,1-2H3,(H,24,31)(H,25,26,27)
InChIKeyWGNBKEVNVBYFDU-UHFFFAOYSA-N
XLogP2.32
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Ribociclib
CID 44631912
3-[(3r)-3-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)piperidin-1-Yl]-3-Oxopropanenitrile
CID 53341457
3-((5-chloro-1-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridin-2-yl)methyl)-1-cyclopropyl-1H-imidazo[4,5-c]pyridin-2(3H)-one
CID 86698151
2-(4-((4-imidazo(1,2-a)pyridin-3-ylpyrimidin-2-yl)amino)piperidin-1-yl)-N-methylacetamide
CID 24801863
[4-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)piperidin-1-Yl][(2s)-1-(Propan-2-Yl)pyrrolidin-2-Yl]methanone
CID 53341544
2,2-Dimethyl-3-[(4-{[2-Methyl-1-(Propan-2-Yl)-1h-Imidazo[4,5-C]pyridin-6-Yl]amino}pyrimidin-2-Yl)amino]propanamide
CID 76280903
N-[2-[(3r,4s)-3-Fluoranyl-4-Methoxy-Piperidin-1-Yl]pyrimidin-4-Yl]-2-Methyl-1-Propan-2-Yl-Imidazo[4,5-C]pyridin-6-Amine
CID 90183560
N-[4-(2-Methylimidazo[1,2-A]pyridin-3-YL)-2-pyrimidinyl]acetamide
CID 447652
2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 44431994
N-((R)-1-(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)pyrrolidin-3-yl)acetamide
CID 44578693
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-[(1R)-1-phenylethyl]-7H-purin-8-one
CID 54754557
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-7H-purin-8-one
CID 56591424

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoropropyl)-9-ethyl-6-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]purine-8-carboxamide?
The IUPAC name of N-(2,2-difluoropropyl)-9-ethyl-6-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]purine-8-carboxamide (CID 123831622) is N-(2,2-difluoropropyl)-9-ethyl-6-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]purine-8-carboxamide.
What is the SMILES notation for N-(2,2-difluoropropyl)-9-ethyl-6-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]purine-8-carboxamide?
The canonical SMILES for N-(2,2-difluoropropyl)-9-ethyl-6-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]purine-8-carboxamide is CCn1c(C(=O)NCC(C)(F)F)nc2c(NC3CCN(c4ccccn4)C3)ncnc21.
What is the InChIKey of N-(2,2-difluoropropyl)-9-ethyl-6-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]purine-8-carboxamide?
The InChIKey is WGNBKEVNVBYFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N8O/c1-3-30-17-15(28-18(30)19(31)24-11-20(2,21)22)16(25-12-26-17)27-13-7-9-29(10-13)14-6-4-5-8-23-14/h4-6,8,12-13H,3,7,9-11H2,1-2H3,(H,24,31)(H,25,26,27).
What are the key properties of N-(2,2-difluoropropyl)-9-ethyl-6-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]purine-8-carboxamide?
N-(2,2-difluoropropyl)-9-ethyl-6-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]purine-8-carboxamide has a molecular weight of 430.46 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoropropyl)-9-ethyl-6-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]purine-8-carboxamide is sourced from PubChem (CID 123831622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).