[(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]methanol

C21H23F2N5O2 — CID 159444637

IUPAC[(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]methanol
SMILESCc1cc(C)n(-c2nc(Cc3ccc(F)c(F)c3)cc(N3CCO[C@H](CO)C3)n2)n1
InChIInChI=1S/C21H23F2N5O2/c1-13-7-14(2)28(26-13)21-24-16(8-15-3-4-18(22)19(23)9-15)10-20(25-21)27-5-6-30-17(11-27)12-29/h3-4,7,9-10,17,29H,5-6,8,11-12H2,1-2H3/t17-/m0/s1
InChIKeyLSPNVHCQSVVTJM-KRWDZBQOSA-N
MW415.44 g/mol
LogP2.35
Rot. Bonds5

About [(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]methanol

[(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]methanol (PubChem CID 159444637) has the molecular formula C21H23F2N5O2 and a molecular weight of 415.44 g/mol. Its IUPAC name is [(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]methanol
PubChem CID159444637
Molecular FormulaC21H23F2N5O2
Molecular Weight415.44 g/mol
Exact Mass415.18
IUPAC Name[(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]methanol
SMILESCc1cc(C)n(-c2nc(Cc3ccc(F)c(F)c3)cc(N3CCO[C@H](CO)C3)n2)n1
InChIInChI=1S/C21H23F2N5O2/c1-13-7-14(2)28(26-13)21-24-16(8-15-3-4-18(22)19(23)9-15)10-20(25-21)27-5-6-30-17(11-27)12-29/h3-4,7,9-10,17,29H,5-6,8,11-12H2,1-2H3/t17-/m0/s1
InChIKeyLSPNVHCQSVVTJM-KRWDZBQOSA-N
XLogP2.35
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]methanol?
The IUPAC name of [(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]methanol (CID 159444637) is [(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]methanol.
What is the SMILES notation for [(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]methanol?
The canonical SMILES for [(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]methanol is Cc1cc(C)n(-c2nc(Cc3ccc(F)c(F)c3)cc(N3CCO[C@H](CO)C3)n2)n1.
What is the InChIKey of [(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]methanol?
The InChIKey is LSPNVHCQSVVTJM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23F2N5O2/c1-13-7-14(2)28(26-13)21-24-16(8-15-3-4-18(22)19(23)9-15)10-20(25-21)27-5-6-30-17(11-27)12-29/h3-4,7,9-10,17,29H,5-6,8,11-12H2,1-2H3/t17-/m0/s1.
What are the key properties of [(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]methanol?
[(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]methanol has a molecular weight of 415.44 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[6-[(3,4-difluorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]morpholin-2-yl]methanol is sourced from PubChem (CID 159444637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).