(1R,2S,3R,5R)-3-[[5-(1,3-benzoxazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methoxycyclopentan-1-ol

C21H24F3N5O4 — CID 58570487

IUPAC(1R,2S,3R,5R)-3-[[5-(1,3-benzoxazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methoxycyclopentan-1-ol
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)C[C@H]1Nc1nc(NCC(F)(F)F)nc(C)c1-c1nc2ccccc2o1
InChIInChI=1S/C21H24F3N5O4/c1-10-15(19-28-12-5-3-4-6-14(12)33-19)18(29-20(26-10)25-9-21(22,23)24)27-13-7-11(8-30)16(31)17(13)32-2/h3-6,11,13,16-17,30-31H,7-9H2,1-2H3,(H2,25,26,27,29)/t11-,13-,16-,17+/m1/s1
InChIKeyYKRXNQKGSOPURH-ZPUIDXCVSA-N
MW467.45 g/mol
LogP2.74
Rot. Bonds7

About (1R,2S,3R,5R)-3-[[5-(1,3-benzoxazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methoxycyclopentan-1-ol

(1R,2S,3R,5R)-3-[[5-(1,3-benzoxazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methoxycyclopentan-1-ol (PubChem CID 58570487) has the molecular formula C21H24F3N5O4 and a molecular weight of 467.45 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[5-(1,3-benzoxazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methoxycyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[5-(1,3-benzoxazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methoxycyclopentan-1-ol
PubChem CID58570487
Molecular FormulaC21H24F3N5O4
Molecular Weight467.45 g/mol
Exact Mass467.18
IUPAC Name(1R,2S,3R,5R)-3-[[5-(1,3-benzoxazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methoxycyclopentan-1-ol
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)C[C@H]1Nc1nc(NCC(F)(F)F)nc(C)c1-c1nc2ccccc2o1
InChIInChI=1S/C21H24F3N5O4/c1-10-15(19-28-12-5-3-4-6-14(12)33-19)18(29-20(26-10)25-9-21(22,23)24)27-13-7-11(8-30)16(31)17(13)32-2/h3-6,11,13,16-17,30-31H,7-9H2,1-2H3,(H2,25,26,27,29)/t11-,13-,16-,17+/m1/s1
InChIKeyYKRXNQKGSOPURH-ZPUIDXCVSA-N
XLogP2.74
TPSA125.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1R,2S,3R,5R)-3-[[5-(1,3-benzoxazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methoxycyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[5-(1,3-benzoxazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methoxycyclopentan-1-ol?
The IUPAC name of (1R,2S,3R,5R)-3-[[5-(1,3-benzoxazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methoxycyclopentan-1-ol (CID 58570487) is (1R,2S,3R,5R)-3-[[5-(1,3-benzoxazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methoxycyclopentan-1-ol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[5-(1,3-benzoxazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methoxycyclopentan-1-ol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[5-(1,3-benzoxazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methoxycyclopentan-1-ol is CO[C@@H]1[C@H](O)[C@@H](CO)C[C@H]1Nc1nc(NCC(F)(F)F)nc(C)c1-c1nc2ccccc2o1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[5-(1,3-benzoxazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methoxycyclopentan-1-ol?
The InChIKey is YKRXNQKGSOPURH-ZPUIDXCVSA-N. The full InChI is InChI=1S/C21H24F3N5O4/c1-10-15(19-28-12-5-3-4-6-14(12)33-19)18(29-20(26-10)25-9-21(22,23)24)27-13-7-11(8-30)16(31)17(13)32-2/h3-6,11,13,16-17,30-31H,7-9H2,1-2H3,(H2,25,26,27,29)/t11-,13-,16-,17+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[5-(1,3-benzoxazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methoxycyclopentan-1-ol?
(1R,2S,3R,5R)-3-[[5-(1,3-benzoxazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methoxycyclopentan-1-ol has a molecular weight of 467.45 g/mol, XLogP of 2.74, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[5-(1,3-benzoxazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methoxycyclopentan-1-ol is sourced from PubChem (CID 58570487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).