(2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C25H24ClN5O3 — CID 134282782

IUPAC(2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(NC[C@H]3CN[C@H](CO)C3)c12
InChIInChI=1S/C25H24ClN5O3/c26-21-9-18(34-17-4-2-1-3-5-17)6-7-19(21)23(33)20-12-29-25-22(20)24(30-14-31-25)28-11-15-8-16(13-32)27-10-15/h1-7,9,12,14-16,27,32H,8,10-11,13H2,(H2,28,29,30,31)/t15-,16+/m1/s1
InChIKeyONUIBNAOFLAVNW-CVEARBPZSA-N
MW477.95 g/mol
LogP4.02
Rot. Bonds8

About (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

(2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 134282782) has the molecular formula C25H24ClN5O3 and a molecular weight of 477.95 g/mol. Its IUPAC name is (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID134282782
Molecular FormulaC25H24ClN5O3
Molecular Weight477.95 g/mol
Exact Mass477.16
IUPAC Name(2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(NC[C@H]3CN[C@H](CO)C3)c12
InChIInChI=1S/C25H24ClN5O3/c26-21-9-18(34-17-4-2-1-3-5-17)6-7-19(21)23(33)20-12-29-25-22(20)24(30-14-31-25)28-11-15-8-16(13-32)27-10-15/h1-7,9,12,14-16,27,32H,8,10-11,13H2,(H2,28,29,30,31)/t15-,16+/m1/s1
InChIKeyONUIBNAOFLAVNW-CVEARBPZSA-N
XLogP4.02
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 134282782) is (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(NC[C@H]3CN[C@H](CO)C3)c12.
What is the InChIKey of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is ONUIBNAOFLAVNW-CVEARBPZSA-N. The full InChI is InChI=1S/C25H24ClN5O3/c26-21-9-18(34-17-4-2-1-3-5-17)6-7-19(21)23(33)20-12-29-25-22(20)24(30-14-31-25)28-11-15-8-16(13-32)27-10-15/h1-7,9,12,14-16,27,32H,8,10-11,13H2,(H2,28,29,30,31)/t15-,16+/m1/s1.
What are the key properties of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
(2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 477.95 g/mol, XLogP of 4.02, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 134282782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).