(1R,2R,4S)-2-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol

C14H16ClF3N4O2 — CID 89101055

IUPAC(1R,2R,4S)-2-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol
SMILESC#Cc1c(Cl)nc(NCC(F)(F)F)nc1N[C@@H]1C[C@H](CO)C[C@H]1O
InChIInChI=1S/C14H16ClF3N4O2/c1-2-8-11(15)21-13(19-6-14(16,17)18)22-12(8)20-9-3-7(5-23)4-10(9)24/h1,7,9-10,23-24H,3-6H2,(H2,19,20,21,22)/t7-,9+,10+/m0/s1
InChIKeyFSKAPNDPLRMKEX-FXBDTBDDSA-N
MW364.76 g/mol
LogP1.63
Rot. Bonds5

About (1R,2R,4S)-2-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol

(1R,2R,4S)-2-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol (PubChem CID 89101055) has the molecular formula C14H16ClF3N4O2 and a molecular weight of 364.76 g/mol. Its IUPAC name is (1R,2R,4S)-2-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2R,4S)-2-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol
PubChem CID89101055
Molecular FormulaC14H16ClF3N4O2
Molecular Weight364.76 g/mol
Exact Mass364.09
IUPAC Name(1R,2R,4S)-2-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol
SMILESC#Cc1c(Cl)nc(NCC(F)(F)F)nc1N[C@@H]1C[C@H](CO)C[C@H]1O
InChIInChI=1S/C14H16ClF3N4O2/c1-2-8-11(15)21-13(19-6-14(16,17)18)22-12(8)20-9-3-7(5-23)4-10(9)24/h1,7,9-10,23-24H,3-6H2,(H2,19,20,21,22)/t7-,9+,10+/m0/s1
InChIKeyFSKAPNDPLRMKEX-FXBDTBDDSA-N
XLogP1.63
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.76
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol?
The IUPAC name of (1R,2R,4S)-2-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol (CID 89101055) is (1R,2R,4S)-2-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol.
What is the SMILES notation for (1R,2R,4S)-2-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol?
The canonical SMILES for (1R,2R,4S)-2-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol is C#Cc1c(Cl)nc(NCC(F)(F)F)nc1N[C@@H]1C[C@H](CO)C[C@H]1O.
What is the InChIKey of (1R,2R,4S)-2-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol?
The InChIKey is FSKAPNDPLRMKEX-FXBDTBDDSA-N. The full InChI is InChI=1S/C14H16ClF3N4O2/c1-2-8-11(15)21-13(19-6-14(16,17)18)22-12(8)20-9-3-7(5-23)4-10(9)24/h1,7,9-10,23-24H,3-6H2,(H2,19,20,21,22)/t7-,9+,10+/m0/s1.
What are the key properties of (1R,2R,4S)-2-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol?
(1R,2R,4S)-2-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol has a molecular weight of 364.76 g/mol, XLogP of 1.63, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-[[6-chloro-5-ethynyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol is sourced from PubChem (CID 89101055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).