(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C25H24ClN5O3 — CID 134283140

IUPAC(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(NC3CCC(CO)NC3)c12
InChIInChI=1S/C25H24ClN5O3/c26-21-10-18(34-17-4-2-1-3-5-17)8-9-19(21)23(33)20-12-28-24-22(20)25(30-14-29-24)31-15-6-7-16(13-32)27-11-15/h1-5,8-10,12,14-16,27,32H,6-7,11,13H2,(H2,28,29,30,31)
InChIKeyIELIEARFCULOIE-UHFFFAOYSA-N
MW477.95 g/mol
LogP4.16
Rot. Bonds7

About (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 134283140) has the molecular formula C25H24ClN5O3 and a molecular weight of 477.95 g/mol. Its IUPAC name is (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID134283140
Molecular FormulaC25H24ClN5O3
Molecular Weight477.95 g/mol
Exact Mass477.16
IUPAC Name(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(NC3CCC(CO)NC3)c12
InChIInChI=1S/C25H24ClN5O3/c26-21-10-18(34-17-4-2-1-3-5-17)8-9-19(21)23(33)20-12-28-24-22(20)25(30-14-29-24)31-15-6-7-16(13-32)27-11-15/h1-5,8-10,12,14-16,27,32H,6-7,11,13H2,(H2,28,29,30,31)
InChIKeyIELIEARFCULOIE-UHFFFAOYSA-N
XLogP4.16
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283326
(2-chloro-4-phenoxyphenyl)-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283521
(2S,4R)-4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 134283451
[4-[[1-[1-(azetidin-3-yl)piperidin-4-yl]piperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone
CID 156705652
1-[3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-2-phenoxyethanone
CID 134283467
3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid
CID 175130551
(2-chloro-4-phenoxyphenyl)-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 156705689
CID 164865493
CID 164865493
(2-chloro-4-phenoxyphenyl)-[4-[[4-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 170391464
[3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-(3-methyloxiran-2-yl)methanone
CID 134283094
(2-chloro-4-phenoxyphenyl)-[4-[[1-ethyl-5-(hydroxymethyl)pyrrolidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283126
(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(methylsulfonylmethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 164580600

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 134283140) is (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(NC3CCC(CO)NC3)c12.
What is the InChIKey of (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is IELIEARFCULOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O3/c26-21-10-18(34-17-4-2-1-3-5-17)8-9-19(21)23(33)20-12-28-24-22(20)25(30-14-29-24)31-15-6-7-16(13-32)27-11-15/h1-5,8-10,12,14-16,27,32H,6-7,11,13H2,(H2,28,29,30,31).
What are the key properties of (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 477.95 g/mol, XLogP of 4.16, 7 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-[[6-(hydroxymethyl)piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 134283140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).