(1R,2S,3R,5R)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C28H31F2N5O5 — CID 90365955

IUPAC(1R,2S,3R,5R)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCCOc1cc2cc(-c3c(C)nc(NCc4c(F)cccc4F)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2c(C)n1
InChIInChI=1S/C28H31F2N5O5/c1-4-39-22-10-15-9-21(40-26(15)14(3)32-22)23-13(2)33-28(31-11-17-18(29)6-5-7-19(17)30)35-27(23)34-20-8-16(12-36)24(37)25(20)38/h5-7,9-10,16,20,24-25,36-38H,4,8,11-12H2,1-3H3,(H2,31,33,34,35)/t16-,20-,24-,25+/m1/s1
InChIKeyBQTQDBLSLSTSMT-YXHPPRPLSA-N
MW555.58 g/mol
LogP3.71
Rot. Bonds9

About (1R,2S,3R,5R)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 90365955) has the molecular formula C28H31F2N5O5 and a molecular weight of 555.58 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID90365955
Molecular FormulaC28H31F2N5O5
Molecular Weight555.58 g/mol
Exact Mass555.23
IUPAC Name(1R,2S,3R,5R)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCCOc1cc2cc(-c3c(C)nc(NCc4c(F)cccc4F)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2c(C)n1
InChIInChI=1S/C28H31F2N5O5/c1-4-39-22-10-15-9-21(40-26(15)14(3)32-22)23-13(2)33-28(31-11-17-18(29)6-5-7-19(17)30)35-27(23)34-20-8-16(12-36)24(37)25(20)38/h5-7,9-10,16,20,24-25,36-38H,4,8,11-12H2,1-3H3,(H2,31,33,34,35)/t16-,20-,24-,25+/m1/s1
InChIKeyBQTQDBLSLSTSMT-YXHPPRPLSA-N
XLogP3.71
TPSA145.79 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.58
LogP ≤ 53.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (1R,2S,3R,5R)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-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-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 90365955) is (1R,2S,3R,5R)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is CCOc1cc2cc(-c3c(C)nc(NCc4c(F)cccc4F)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2c(C)n1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is BQTQDBLSLSTSMT-YXHPPRPLSA-N. The full InChI is InChI=1S/C28H31F2N5O5/c1-4-39-22-10-15-9-21(40-26(15)14(3)32-22)23-13(2)33-28(31-11-17-18(29)6-5-7-19(17)30)35-27(23)34-20-8-16(12-36)24(37)25(20)38/h5-7,9-10,16,20,24-25,36-38H,4,8,11-12H2,1-3H3,(H2,31,33,34,35)/t16-,20-,24-,25+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 555.58 g/mol, XLogP of 3.71, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 90365955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).