(2R,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[6-ethyl-8-(2-methoxyethylamino)-1,5-naphthyridin-3-yl]oxymethyl]oxolane-3,4-diol

C28H33N9O5 — CID 164570051

IUPAC(2R,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[6-ethyl-8-(2-methoxyethylamino)-1,5-naphthyridin-3-yl]oxymethyl]oxolane-3,4-diol
SMILESCCc1cc(NCCOC)c2ncc(OC[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIInChI=1S/C28H33N9O5/c1-4-15-9-19(30-6-8-40-3)23-20(34-15)10-16(11-31-23)41-13-21-24(38)25(39)28(42-21)37-12-17(18-5-7-36(2)35-18)22-26(29)32-14-33-27(22)37/h5,7,9-12,14,21,24-25,28,38-39H,4,6,8,13H2,1-3H3,(H,30,34)(H2,29,32,33)/t21-,24-,25-,28-/m1/s1
InChIKeyDYTAQIRHVFZJDP-VGSCBBJJSA-N
MW575.63 g/mol
LogP1.68
Rot. Bonds10

About (2R,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[6-ethyl-8-(2-methoxyethylamino)-1,5-naphthyridin-3-yl]oxymethyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[6-ethyl-8-(2-methoxyethylamino)-1,5-naphthyridin-3-yl]oxymethyl]oxolane-3,4-diol (PubChem CID 164570051) has the molecular formula C28H33N9O5 and a molecular weight of 575.63 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[6-ethyl-8-(2-methoxyethylamino)-1,5-naphthyridin-3-yl]oxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[6-ethyl-8-(2-methoxyethylamino)-1,5-naphthyridin-3-yl]oxymethyl]oxolane-3,4-diol
PubChem CID164570051
Molecular FormulaC28H33N9O5
Molecular Weight575.63 g/mol
Exact Mass575.26
IUPAC Name(2R,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[6-ethyl-8-(2-methoxyethylamino)-1,5-naphthyridin-3-yl]oxymethyl]oxolane-3,4-diol
SMILESCCc1cc(NCCOC)c2ncc(OC[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIInChI=1S/C28H33N9O5/c1-4-15-9-19(30-6-8-40-3)23-20(34-15)10-16(11-31-23)41-13-21-24(38)25(39)28(42-21)37-12-17(18-5-7-36(2)35-18)22-26(29)32-14-33-27(22)37/h5,7,9-12,14,21,24-25,28,38-39H,4,6,8,13H2,1-3H3,(H,30,34)(H2,29,32,33)/t21-,24-,25-,28-/m1/s1
InChIKeyDYTAQIRHVFZJDP-VGSCBBJJSA-N
XLogP1.68
TPSA180.51 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[6-ethyl-8-(2-methoxyethylamino)-1,5-naphthyridin-3-yl]oxymethyl]oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[6-ethyl-8-(2-methoxyethylamino)-1,5-naphthyridin-3-yl]oxymethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[6-ethyl-8-(2-methoxyethylamino)-1,5-naphthyridin-3-yl]oxymethyl]oxolane-3,4-diol (CID 164570051) is (2R,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[6-ethyl-8-(2-methoxyethylamino)-1,5-naphthyridin-3-yl]oxymethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[6-ethyl-8-(2-methoxyethylamino)-1,5-naphthyridin-3-yl]oxymethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[6-ethyl-8-(2-methoxyethylamino)-1,5-naphthyridin-3-yl]oxymethyl]oxolane-3,4-diol is CCc1cc(NCCOC)c2ncc(OC[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1.
What is the InChIKey of (2R,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[6-ethyl-8-(2-methoxyethylamino)-1,5-naphthyridin-3-yl]oxymethyl]oxolane-3,4-diol?
The InChIKey is DYTAQIRHVFZJDP-VGSCBBJJSA-N. The full InChI is InChI=1S/C28H33N9O5/c1-4-15-9-19(30-6-8-40-3)23-20(34-15)10-16(11-31-23)41-13-21-24(38)25(39)28(42-21)37-12-17(18-5-7-36(2)35-18)22-26(29)32-14-33-27(22)37/h5,7,9-12,14,21,24-25,28,38-39H,4,6,8,13H2,1-3H3,(H,30,34)(H2,29,32,33)/t21-,24-,25-,28-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[6-ethyl-8-(2-methoxyethylamino)-1,5-naphthyridin-3-yl]oxymethyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[6-ethyl-8-(2-methoxyethylamino)-1,5-naphthyridin-3-yl]oxymethyl]oxolane-3,4-diol has a molecular weight of 575.63 g/mol, XLogP of 1.68, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[6-ethyl-8-(2-methoxyethylamino)-1,5-naphthyridin-3-yl]oxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 164570051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).