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

C24H21ClFN5O2 — CID 156705689

IUPAC(2-chloro-4-phenoxyphenyl)-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CCNC[C@H]3F)c12
InChIInChI=1S/C24H21ClFN5O2/c25-18-10-15(33-14-4-2-1-3-5-14)6-7-16(18)22(32)17-11-28-23-21(17)24(30-13-29-23)31-20-8-9-27-12-19(20)26/h1-7,10-11,13,19-20,27H,8-9,12H2,(H2,28,29,30,31)/t19-,20-/m1/s1
InChIKeyAFHJXKNOEPQEDJ-WOJBJXKFSA-N
MW465.92 g/mol
LogP4.75
Rot. Bonds6

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

(2-chloro-4-phenoxyphenyl)-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 156705689) has the molecular formula C24H21ClFN5O2 and a molecular weight of 465.92 g/mol. Its IUPAC name is (2-chloro-4-phenoxyphenyl)-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-phenoxyphenyl)-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID156705689
Molecular FormulaC24H21ClFN5O2
Molecular Weight465.92 g/mol
Exact Mass465.14
IUPAC Name(2-chloro-4-phenoxyphenyl)-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CCNC[C@H]3F)c12
InChIInChI=1S/C24H21ClFN5O2/c25-18-10-15(33-14-4-2-1-3-5-14)6-7-16(18)22(32)17-11-28-23-21(17)24(30-13-29-23)31-20-8-9-27-12-19(20)26/h1-7,10-11,13,19-20,27H,8-9,12H2,(H2,28,29,30,31)/t19-,20-/m1/s1
InChIKeyAFHJXKNOEPQEDJ-WOJBJXKFSA-N
XLogP4.75
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.92
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2-chloro-4-phenoxyphenyl)-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone with MolForge

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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
[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-[[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
(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-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 156697870
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-[[4-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 170391464
1-[3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-2-phenoxyethanone
CID 134283467
CID 164865493
CID 164865493
[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-[3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile
CID 134283257

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 156705689) is (2-chloro-4-phenoxyphenyl)-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for (2-chloro-4-phenoxyphenyl)-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for (2-chloro-4-phenoxyphenyl)-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CCNC[C@H]3F)c12.
What is the InChIKey of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is AFHJXKNOEPQEDJ-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H21ClFN5O2/c25-18-10-15(33-14-4-2-1-3-5-14)6-7-16(18)22(32)17-11-28-23-21(17)24(30-13-29-23)31-20-8-9-27-12-19(20)26/h1-7,10-11,13,19-20,27H,8-9,12H2,(H2,28,29,30,31)/t19-,20-/m1/s1.
What are the key properties of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
(2-chloro-4-phenoxyphenyl)-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 465.92 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-phenoxyphenyl)-[4-[[(3R,4R)-3-fluoropiperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 156705689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).