(1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(4,4,4-trifluorobutylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C24H30F3N5O4 — CID 62707153

IUPAC(1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(4,4,4-trifluorobutylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCCc1cc2cc(-c3c(C)nc(NCCCC(F)(F)F)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2cn1
InChIInChI=1S/C24H30F3N5O4/c1-3-15-7-13-9-17(36-18(13)10-29-15)19-12(2)30-23(28-6-4-5-24(25,26)27)32-22(19)31-16-8-14(11-33)20(34)21(16)35/h7,9-10,14,16,20-21,33-35H,3-6,8,11H2,1-2H3,(H2,28,30,31,32)/t14-,16-,20-,21+/m1/s1
InChIKeyVERWYULUARLBAL-XQJRBRMLSA-N
MW509.53 g/mol
LogP3.42
Rot. Bonds9

About (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(4,4,4-trifluorobutylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(4,4,4-trifluorobutylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 62707153) has the molecular formula C24H30F3N5O4 and a molecular weight of 509.53 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(4,4,4-trifluorobutylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(4,4,4-trifluorobutylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID62707153
Molecular FormulaC24H30F3N5O4
Molecular Weight509.53 g/mol
Exact Mass509.22
IUPAC Name(1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(4,4,4-trifluorobutylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCCc1cc2cc(-c3c(C)nc(NCCCC(F)(F)F)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2cn1
InChIInChI=1S/C24H30F3N5O4/c1-3-15-7-13-9-17(36-18(13)10-29-15)19-12(2)30-23(28-6-4-5-24(25,26)27)32-22(19)31-16-8-14(11-33)20(34)21(16)35/h7,9-10,14,16,20-21,33-35H,3-6,8,11H2,1-2H3,(H2,28,30,31,32)/t14-,16-,20-,21+/m1/s1
InChIKeyVERWYULUARLBAL-XQJRBRMLSA-N
XLogP3.42
TPSA136.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 53.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(4,4,4-trifluorobutylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(4,4,4-trifluorobutylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(4,4,4-trifluorobutylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 62707153) is (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(4,4,4-trifluorobutylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(4,4,4-trifluorobutylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(4,4,4-trifluorobutylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is CCc1cc2cc(-c3c(C)nc(NCCCC(F)(F)F)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2cn1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(4,4,4-trifluorobutylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is VERWYULUARLBAL-XQJRBRMLSA-N. The full InChI is InChI=1S/C24H30F3N5O4/c1-3-15-7-13-9-17(36-18(13)10-29-15)19-12(2)30-23(28-6-4-5-24(25,26)27)32-22(19)31-16-8-14(11-33)20(34)21(16)35/h7,9-10,14,16,20-21,33-35H,3-6,8,11H2,1-2H3,(H2,28,30,31,32)/t14-,16-,20-,21+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(4,4,4-trifluorobutylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(4,4,4-trifluorobutylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 509.53 g/mol, XLogP of 3.42, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(4,4,4-trifluorobutylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 62707153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).