(2R)-2-[4-[(2S)-4-(2-aminopyrimidin-5-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

C20H22F3N5O3S — CID 71715932

IUPAC(2R)-2-[4-[(2S)-4-(2-aminopyrimidin-5-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC#C[C@H]1CN(S(=O)(=O)c2cnc(N)nc2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C20H22F3N5O3S/c1-3-4-16-13-27(32(30,31)17-11-25-18(24)26-12-17)9-10-28(16)15-7-5-14(6-8-15)19(2,29)20(21,22)23/h5-8,11-12,16,29H,9-10,13H2,1-2H3,(H2,24,25,26)/t16-,19+/m0/s1
InChIKeySDJRYDWTXYEMFQ-QFBILLFUSA-N
MW469.49 g/mol
LogP1.73
Rot. Bonds4

About (2R)-2-[4-[(2S)-4-(2-aminopyrimidin-5-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

(2R)-2-[4-[(2S)-4-(2-aminopyrimidin-5-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 71715932) has the molecular formula C20H22F3N5O3S and a molecular weight of 469.49 g/mol. Its IUPAC name is (2R)-2-[4-[(2S)-4-(2-aminopyrimidin-5-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-2-[4-[(2S)-4-(2-aminopyrimidin-5-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID71715932
Molecular FormulaC20H22F3N5O3S
Molecular Weight469.49 g/mol
Exact Mass469.14
IUPAC Name(2R)-2-[4-[(2S)-4-(2-aminopyrimidin-5-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC#C[C@H]1CN(S(=O)(=O)c2cnc(N)nc2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C20H22F3N5O3S/c1-3-4-16-13-27(32(30,31)17-11-25-18(24)26-12-17)9-10-28(16)15-7-5-14(6-8-15)19(2,29)20(21,22)23/h5-8,11-12,16,29H,9-10,13H2,1-2H3,(H2,24,25,26)/t16-,19+/m0/s1
InChIKeySDJRYDWTXYEMFQ-QFBILLFUSA-N
XLogP1.73
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R)-2-[4-[(2S)-4-(2-aminopyrimidin-5-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol 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 (2R)-2-[4-[(2S)-4-(2-aminopyrimidin-5-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R)-2-[4-[(2S)-4-(2-aminopyrimidin-5-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 71715932) is (2R)-2-[4-[(2S)-4-(2-aminopyrimidin-5-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R)-2-[4-[(2S)-4-(2-aminopyrimidin-5-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R)-2-[4-[(2S)-4-(2-aminopyrimidin-5-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is CC#C[C@H]1CN(S(=O)(=O)c2cnc(N)nc2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1.
What is the InChIKey of (2R)-2-[4-[(2S)-4-(2-aminopyrimidin-5-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is SDJRYDWTXYEMFQ-QFBILLFUSA-N. The full InChI is InChI=1S/C20H22F3N5O3S/c1-3-4-16-13-27(32(30,31)17-11-25-18(24)26-12-17)9-10-28(16)15-7-5-14(6-8-15)19(2,29)20(21,22)23/h5-8,11-12,16,29H,9-10,13H2,1-2H3,(H2,24,25,26)/t16-,19+/m0/s1.
What are the key properties of (2R)-2-[4-[(2S)-4-(2-aminopyrimidin-5-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
(2R)-2-[4-[(2S)-4-(2-aminopyrimidin-5-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 469.49 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(2S)-4-(2-aminopyrimidin-5-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 71715932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).