[2-chloro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C24H26ClN5O4 — CID 134283000

IUPAC[2-chloro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1ccc(N2CC3(COC3)C2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12
InChIInChI=1S/C24H26ClN5O4/c25-19-5-15(30-9-24(10-30)11-33-12-24)2-4-17(19)21(32)18-6-26-22-20(18)23(28-13-27-22)29-14-1-3-16(7-31)34-8-14/h2,4-6,13-14,16,31H,1,3,7-12H2,(H2,26,27,28,29)/t14-,16+/m1/s1
InChIKeyDNNLACFLIYMGPF-ZBFHGGJFSA-N
MW483.96 g/mol
LogP2.63
Rot. Bonds6

About [2-chloro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[2-chloro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 134283000) has the molecular formula C24H26ClN5O4 and a molecular weight of 483.96 g/mol. Its IUPAC name is [2-chloro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)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-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID134283000
Molecular FormulaC24H26ClN5O4
Molecular Weight483.96 g/mol
Exact Mass483.17
IUPAC Name[2-chloro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1ccc(N2CC3(COC3)C2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12
InChIInChI=1S/C24H26ClN5O4/c25-19-5-15(30-9-24(10-30)11-33-12-24)2-4-17(19)21(32)18-6-26-22-20(18)23(28-13-27-22)29-14-1-3-16(7-31)34-8-14/h2,4-6,13-14,16,31H,1,3,7-12H2,(H2,26,27,28,29)/t14-,16+/m1/s1
InChIKeyDNNLACFLIYMGPF-ZBFHGGJFSA-N
XLogP2.63
TPSA112.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.96
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [2-chloro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)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-oxa-6-azaspiro[3.3]heptan-6-yl)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-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 134283000) is [2-chloro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)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-oxa-6-azaspiro[3.3]heptan-6-yl)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-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is O=C(c1ccc(N2CC3(COC3)C2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12.
What is the InChIKey of [2-chloro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is DNNLACFLIYMGPF-ZBFHGGJFSA-N. The full InChI is InChI=1S/C24H26ClN5O4/c25-19-5-15(30-9-24(10-30)11-33-12-24)2-4-17(19)21(32)18-6-26-22-20(18)23(28-13-27-22)29-14-1-3-16(7-31)34-8-14/h2,4-6,13-14,16,31H,1,3,7-12H2,(H2,26,27,28,29)/t14-,16+/m1/s1.
What are the key properties of [2-chloro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
[2-chloro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 483.96 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 134283000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).