5-[(2-chloro-4-phenoxyphenyl)methyl]-N-piperidin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C24H24ClN5O — CID 167227304

IUPAC5-[(2-chloro-4-phenoxyphenyl)methyl]-N-piperidin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESClc1cc(Oc2ccccc2)ccc1Cc1c[nH]c2ncnc(NC3CCNCC3)c12
InChIInChI=1S/C24H24ClN5O/c25-21-13-20(31-19-4-2-1-3-5-19)7-6-16(21)12-17-14-27-23-22(17)24(29-15-28-23)30-18-8-10-26-11-9-18/h1-7,13-15,18,26H,8-12H2,(H2,27,28,29,30)
InChIKeyGAYJCEVXFIIRIG-UHFFFAOYSA-N
MW433.94 g/mol
LogP5.16
Rot. Bonds6

About 5-[(2-chloro-4-phenoxyphenyl)methyl]-N-piperidin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

5-[(2-chloro-4-phenoxyphenyl)methyl]-N-piperidin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 167227304) has the molecular formula C24H24ClN5O and a molecular weight of 433.94 g/mol. Its IUPAC name is 5-[(2-chloro-4-phenoxyphenyl)methyl]-N-piperidin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[(2-chloro-4-phenoxyphenyl)methyl]-N-piperidin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID167227304
Molecular FormulaC24H24ClN5O
Molecular Weight433.94 g/mol
Exact Mass433.17
IUPAC Name5-[(2-chloro-4-phenoxyphenyl)methyl]-N-piperidin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESClc1cc(Oc2ccccc2)ccc1Cc1c[nH]c2ncnc(NC3CCNCC3)c12
InChIInChI=1S/C24H24ClN5O/c25-21-13-20(31-19-4-2-1-3-5-19)7-6-16(21)12-17-14-27-23-22(17)24(29-15-28-23)30-18-8-10-26-11-9-18/h1-7,13-15,18,26H,8-12H2,(H2,27,28,29,30)
InChIKeyGAYJCEVXFIIRIG-UHFFFAOYSA-N
XLogP5.16
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.94
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chloro-4-phenoxyphenyl)-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283521
(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
5-(4-phenoxyphenyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 71092816
(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanol
CID 170391682
[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-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 156697870
(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
(3S)-3-[6-[4-[6-[4-[[5-[(2-chloro-4-phenoxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164865277
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
(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

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-phenoxyphenyl)methyl]-N-piperidin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-[(2-chloro-4-phenoxyphenyl)methyl]-N-piperidin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 167227304) is 5-[(2-chloro-4-phenoxyphenyl)methyl]-N-piperidin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-[(2-chloro-4-phenoxyphenyl)methyl]-N-piperidin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-[(2-chloro-4-phenoxyphenyl)methyl]-N-piperidin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Clc1cc(Oc2ccccc2)ccc1Cc1c[nH]c2ncnc(NC3CCNCC3)c12.
What is the InChIKey of 5-[(2-chloro-4-phenoxyphenyl)methyl]-N-piperidin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is GAYJCEVXFIIRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O/c25-21-13-20(31-19-4-2-1-3-5-19)7-6-16(21)12-17-14-27-23-22(17)24(29-15-28-23)30-18-8-10-26-11-9-18/h1-7,13-15,18,26H,8-12H2,(H2,27,28,29,30).
What are the key properties of 5-[(2-chloro-4-phenoxyphenyl)methyl]-N-piperidin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
5-[(2-chloro-4-phenoxyphenyl)methyl]-N-piperidin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 433.94 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-phenoxyphenyl)methyl]-N-piperidin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167227304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).