1-[(3S)-3-[[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one

C20H26F2N8O — CID 90168853

IUPAC1-[(3S)-3-[[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3CC(F)F)C1
InChIInChI=1S/C20H26F2N8O/c1-4-16(31)28-7-6-13(9-28)26-18-17-20(24-11-23-18)29(10-15(21)22)19(27-17)14-8-25-30(5-2)12(14)3/h8,11,13,15H,4-7,9-10H2,1-3H3,(H,23,24,26)/t13-/m0/s1
InChIKeyTWRKYDNIAJQCRU-ZDUSSCGKSA-N
MW432.48 g/mol
LogP2.71
Rot. Bonds7

About 1-[(3S)-3-[[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 90168853) has the molecular formula C20H26F2N8O and a molecular weight of 432.48 g/mol. Its IUPAC name is 1-[(3S)-3-[[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
PubChem CID90168853
Molecular FormulaC20H26F2N8O
Molecular Weight432.48 g/mol
Exact Mass432.22
IUPAC Name1-[(3S)-3-[[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3CC(F)F)C1
InChIInChI=1S/C20H26F2N8O/c1-4-16(31)28-7-6-13(9-28)26-18-17-20(24-11-23-18)29(10-15(21)22)19(27-17)14-8-25-30(5-2)12(14)3/h8,11,13,15H,4-7,9-10H2,1-3H3,(H,23,24,26)/t13-/m0/s1
InChIKeyTWRKYDNIAJQCRU-ZDUSSCGKSA-N
XLogP2.71
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(3S)-3-[[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (CID 90168853) is 1-[(3S)-3-[[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3CC(F)F)C1.
What is the InChIKey of 1-[(3S)-3-[[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is TWRKYDNIAJQCRU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H26F2N8O/c1-4-16(31)28-7-6-13(9-28)26-18-17-20(24-11-23-18)29(10-15(21)22)19(27-17)14-8-25-30(5-2)12(14)3/h8,11,13,15H,4-7,9-10H2,1-3H3,(H,23,24,26)/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-[[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 432.48 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90168853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).