(3S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol

C12H16F3N5O — CID 122456345

IUPAC(3S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESNc1nc(NC2CC2)cc(N2CC[C@@](O)(C(F)(F)F)C2)n1
InChIInChI=1S/C12H16F3N5O/c13-12(14,15)11(21)3-4-20(6-11)9-5-8(17-7-1-2-7)18-10(16)19-9/h5,7,21H,1-4,6H2,(H3,16,17,18,19)/t11-/m0/s1
InChIKeyFBVZVSNDEVGEMX-NSHDSACASA-N
MW303.29 g/mol
LogP1.14
Rot. Bonds3

About (3S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol

(3S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol (PubChem CID 122456345) has the molecular formula C12H16F3N5O and a molecular weight of 303.29 g/mol. Its IUPAC name is (3S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol
PubChem CID122456345
Molecular FormulaC12H16F3N5O
Molecular Weight303.29 g/mol
Exact Mass303.13
IUPAC Name(3S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESNc1nc(NC2CC2)cc(N2CC[C@@](O)(C(F)(F)F)C2)n1
InChIInChI=1S/C12H16F3N5O/c13-12(14,15)11(21)3-4-20(6-11)9-5-8(17-7-1-2-7)18-10(16)19-9/h5,7,21H,1-4,6H2,(H3,16,17,18,19)/t11-/m0/s1
InChIKeyFBVZVSNDEVGEMX-NSHDSACASA-N
XLogP1.14
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol (CID 122456345) is (3S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol is Nc1nc(NC2CC2)cc(N2CC[C@@](O)(C(F)(F)F)C2)n1.
What is the InChIKey of (3S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The InChIKey is FBVZVSNDEVGEMX-NSHDSACASA-N. The full InChI is InChI=1S/C12H16F3N5O/c13-12(14,15)11(21)3-4-20(6-11)9-5-8(17-7-1-2-7)18-10(16)19-9/h5,7,21H,1-4,6H2,(H3,16,17,18,19)/t11-/m0/s1.
What are the key properties of (3S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol?
(3S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol has a molecular weight of 303.29 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol is sourced from PubChem (CID 122456345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).