(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C26H25ClN4O4 — CID 134283290

IUPAC(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESC[C@@H](O)[C@@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CO1
InChIInChI=1S/C26H25ClN4O4/c1-15(32)22-10-7-16(13-34-22)31-26-23-20(12-28-25(23)29-14-30-26)24(33)19-9-8-18(11-21(19)27)35-17-5-3-2-4-6-17/h2-6,8-9,11-12,14-16,22,32H,7,10,13H2,1H3,(H2,28,29,30,31)/t15-,16-,22+/m1/s1
InChIKeyFGWJKRUPKZQHJJ-MCFFVMPBSA-N
MW492.96 g/mol
LogP4.97
Rot. Bonds7

About (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 134283290) has the molecular formula C26H25ClN4O4 and a molecular weight of 492.96 g/mol. Its IUPAC name is (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID134283290
Molecular FormulaC26H25ClN4O4
Molecular Weight492.96 g/mol
Exact Mass492.16
IUPAC Name(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESC[C@@H](O)[C@@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CO1
InChIInChI=1S/C26H25ClN4O4/c1-15(32)22-10-7-16(13-34-22)31-26-23-20(12-28-25(23)29-14-30-26)24(33)19-9-8-18(11-21(19)27)35-17-5-3-2-4-6-17/h2-6,8-9,11-12,14-16,22,32H,7,10,13H2,1H3,(H2,28,29,30,31)/t15-,16-,22+/m1/s1
InChIKeyFGWJKRUPKZQHJJ-MCFFVMPBSA-N
XLogP4.97
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]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-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 134283290) is (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is C[C@@H](O)[C@@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CO1.
What is the InChIKey of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is FGWJKRUPKZQHJJ-MCFFVMPBSA-N. The full InChI is InChI=1S/C26H25ClN4O4/c1-15(32)22-10-7-16(13-34-22)31-26-23-20(12-28-25(23)29-14-30-26)24(33)19-9-8-18(11-21(19)27)35-17-5-3-2-4-6-17/h2-6,8-9,11-12,14-16,22,32H,7,10,13H2,1H3,(H2,28,29,30,31)/t15-,16-,22+/m1/s1.
What are the key properties of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 492.96 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 134283290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).