(2-chloro-4-phenoxyphenyl)-[4-[[1-ethyl-5-(hydroxymethyl)pyrrolidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C27H28ClN5O3 — CID 134283126

IUPAC(2-chloro-4-phenoxyphenyl)-[4-[[1-ethyl-5-(hydroxymethyl)pyrrolidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCCN1C(CO)CCC1CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12
InChIInChI=1S/C27H28ClN5O3/c1-2-33-17(8-9-18(33)15-34)13-29-26-24-22(14-30-27(24)32-16-31-26)25(35)21-11-10-20(12-23(21)28)36-19-6-4-3-5-7-19/h3-7,10-12,14,16-18,34H,2,8-9,13,15H2,1H3,(H2,29,30,31,32)
InChIKeyNKJMMJHNJUDOBK-UHFFFAOYSA-N
MW506.01 g/mol
LogP4.89
Rot. Bonds9

About (2-chloro-4-phenoxyphenyl)-[4-[[1-ethyl-5-(hydroxymethyl)pyrrolidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

(2-chloro-4-phenoxyphenyl)-[4-[[1-ethyl-5-(hydroxymethyl)pyrrolidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 134283126) has the molecular formula C27H28ClN5O3 and a molecular weight of 506.01 g/mol. Its IUPAC name is (2-chloro-4-phenoxyphenyl)-[4-[[1-ethyl-5-(hydroxymethyl)pyrrolidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-phenoxyphenyl)-[4-[[1-ethyl-5-(hydroxymethyl)pyrrolidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID134283126
Molecular FormulaC27H28ClN5O3
Molecular Weight506.01 g/mol
Exact Mass505.19
IUPAC Name(2-chloro-4-phenoxyphenyl)-[4-[[1-ethyl-5-(hydroxymethyl)pyrrolidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCCN1C(CO)CCC1CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12
InChIInChI=1S/C27H28ClN5O3/c1-2-33-17(8-9-18(33)15-34)13-29-26-24-22(14-30-27(24)32-16-31-26)25(35)21-11-10-20(12-23(21)28)36-19-6-4-3-5-7-19/h3-7,10-12,14,16-18,34H,2,8-9,13,15H2,1H3,(H2,29,30,31,32)
InChIKeyNKJMMJHNJUDOBK-UHFFFAOYSA-N
XLogP4.89
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.01
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2-chloro-4-phenoxyphenyl)-[4-[[1-ethyl-5-(hydroxymethyl)pyrrolidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone with MolForge

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Related Compounds

1-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-iodoethanone
CID 134283199
(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
(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283140
(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
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,6S)-6-(methylsulfonylmethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 164580600
1-[3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-2-phenoxyethanone
CID 134283467
[2-[2-[[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl] methanesulfonate
CID 134283581
[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
(2-chloro-4-phenoxyphenyl)-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 156705689
1-[2-[[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-iodoethanone
CID 134283007

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[1-ethyl-5-(hydroxymethyl)pyrrolidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[1-ethyl-5-(hydroxymethyl)pyrrolidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 134283126) is (2-chloro-4-phenoxyphenyl)-[4-[[1-ethyl-5-(hydroxymethyl)pyrrolidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for (2-chloro-4-phenoxyphenyl)-[4-[[1-ethyl-5-(hydroxymethyl)pyrrolidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for (2-chloro-4-phenoxyphenyl)-[4-[[1-ethyl-5-(hydroxymethyl)pyrrolidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CCN1C(CO)CCC1CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12.
What is the InChIKey of (2-chloro-4-phenoxyphenyl)-[4-[[1-ethyl-5-(hydroxymethyl)pyrrolidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is NKJMMJHNJUDOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O3/c1-2-33-17(8-9-18(33)15-34)13-29-26-24-22(14-30-27(24)32-16-31-26)25(35)21-11-10-20(12-23(21)28)36-19-6-4-3-5-7-19/h3-7,10-12,14,16-18,34H,2,8-9,13,15H2,1H3,(H2,29,30,31,32).
What are the key properties of (2-chloro-4-phenoxyphenyl)-[4-[[1-ethyl-5-(hydroxymethyl)pyrrolidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
(2-chloro-4-phenoxyphenyl)-[4-[[1-ethyl-5-(hydroxymethyl)pyrrolidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 506.01 g/mol, XLogP of 4.89, 9 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-[[1-ethyl-5-(hydroxymethyl)pyrrolidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 134283126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).