(2S)-1-[[4-[3-(6-amino-5-methyl-3-pyridinyl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol

C18H21F2N7O — CID 25182289

IUPAC(2S)-1-[[4-[3-(6-amino-5-methyl-3-pyridinyl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
SMILESCc1cc(-c2nn(CC(F)F)cc2-c2ccnc(NC[C@H](C)O)n2)cnc1N
InChIInChI=1S/C18H21F2N7O/c1-10-5-12(7-23-17(10)21)16-13(8-27(26-16)9-15(19)20)14-3-4-22-18(25-14)24-6-11(2)28/h3-5,7-8,11,15,28H,6,9H2,1-2H3,(H2,21,23)(H,22,24,25)/t11-/m0/s1
InChIKeyKBBKLSMSOHQDBY-NSHDSACASA-N
MW389.41 g/mol
LogP2.35
Rot. Bonds7

About (2S)-1-[[4-[3-(6-amino-5-methyl-3-pyridinyl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol

(2S)-1-[[4-[3-(6-amino-5-methyl-3-pyridinyl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol (PubChem CID 25182289) has the molecular formula C18H21F2N7O and a molecular weight of 389.41 g/mol. Its IUPAC name is (2S)-1-[[4-[3-(6-amino-5-methyl-3-pyridinyl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[4-[3-(6-amino-5-methyl-3-pyridinyl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
PubChem CID25182289
Molecular FormulaC18H21F2N7O
Molecular Weight389.41 g/mol
Exact Mass389.18
IUPAC Name(2S)-1-[[4-[3-(6-amino-5-methyl-3-pyridinyl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
SMILESCc1cc(-c2nn(CC(F)F)cc2-c2ccnc(NC[C@H](C)O)n2)cnc1N
InChIInChI=1S/C18H21F2N7O/c1-10-5-12(7-23-17(10)21)16-13(8-27(26-16)9-15(19)20)14-3-4-22-18(25-14)24-6-11(2)28/h3-5,7-8,11,15,28H,6,9H2,1-2H3,(H2,21,23)(H,22,24,25)/t11-/m0/s1
InChIKeyKBBKLSMSOHQDBY-NSHDSACASA-N
XLogP2.35
TPSA114.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[[4-[3-(6-amino-5-methyl-3-pyridinyl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[3-(6-amino-5-methyl-3-pyridinyl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[[4-[3-(6-amino-5-methyl-3-pyridinyl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol (CID 25182289) is (2S)-1-[[4-[3-(6-amino-5-methyl-3-pyridinyl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[4-[3-(6-amino-5-methyl-3-pyridinyl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[[4-[3-(6-amino-5-methyl-3-pyridinyl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol is Cc1cc(-c2nn(CC(F)F)cc2-c2ccnc(NC[C@H](C)O)n2)cnc1N.
What is the InChIKey of (2S)-1-[[4-[3-(6-amino-5-methyl-3-pyridinyl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?
The InChIKey is KBBKLSMSOHQDBY-NSHDSACASA-N. The full InChI is InChI=1S/C18H21F2N7O/c1-10-5-12(7-23-17(10)21)16-13(8-27(26-16)9-15(19)20)14-3-4-22-18(25-14)24-6-11(2)28/h3-5,7-8,11,15,28H,6,9H2,1-2H3,(H2,21,23)(H,22,24,25)/t11-/m0/s1.
What are the key properties of (2S)-1-[[4-[3-(6-amino-5-methyl-3-pyridinyl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?
(2S)-1-[[4-[3-(6-amino-5-methyl-3-pyridinyl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol has a molecular weight of 389.41 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[3-(6-amino-5-methyl-3-pyridinyl)-1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 25182289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).