[2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C22H25ClN4O5 — CID 134283424

IUPAC[2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCOCCOc1ccc(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c(Cl)c1
InChIInChI=1S/C22H25ClN4O5/c1-30-6-7-31-14-4-5-16(18(23)8-14)20(29)17-9-24-21-19(17)22(26-12-25-21)27-13-2-3-15(10-28)32-11-13/h4-5,8-9,12-13,15,28H,2-3,6-7,10-11H2,1H3,(H2,24,25,26,27)/t13-,15+/m1/s1
InChIKeyLOXZOCFVIDCAQL-HIFRSBDPSA-N
MW460.92 g/mol
LogP2.82
Rot. Bonds9

About [2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 134283424) has the molecular formula C22H25ClN4O5 and a molecular weight of 460.92 g/mol. Its IUPAC name is [2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID134283424
Molecular FormulaC22H25ClN4O5
Molecular Weight460.92 g/mol
Exact Mass460.15
IUPAC Name[2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCOCCOc1ccc(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c(Cl)c1
InChIInChI=1S/C22H25ClN4O5/c1-30-6-7-31-14-4-5-16(18(23)8-14)20(29)17-9-24-21-19(17)22(26-12-25-21)27-13-2-3-15(10-28)32-11-13/h4-5,8-9,12-13,15,28H,2-3,6-7,10-11H2,1H3,(H2,24,25,26,27)/t13-,15+/m1/s1
InChIKeyLOXZOCFVIDCAQL-HIFRSBDPSA-N
XLogP2.82
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of [2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 134283424) is [2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for [2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for [2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is COCCOc1ccc(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c(Cl)c1.
What is the InChIKey of [2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is LOXZOCFVIDCAQL-HIFRSBDPSA-N. The full InChI is InChI=1S/C22H25ClN4O5/c1-30-6-7-31-14-4-5-16(18(23)8-14)20(29)17-9-24-21-19(17)22(26-12-25-21)27-13-2-3-15(10-28)32-11-13/h4-5,8-9,12-13,15,28H,2-3,6-7,10-11H2,1H3,(H2,24,25,26,27)/t13-,15+/m1/s1.
What are the key properties of [2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
[2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 460.92 g/mol, XLogP of 2.82, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(2-methoxyethoxy)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 134283424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).