(4-hydroxyphenyl) 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

C24H22ClFN6O3 — CID 134358913

IUPAC(4-hydroxyphenyl) 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESO=C(Oc1ccc(O)cc1)N1CCCC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C24H22ClFN6O3/c25-15-8-18-19(11-29-21(18)28-10-15)22-30-12-20(26)23(31-22)27-9-14-2-1-7-32(13-14)24(34)35-17-5-3-16(33)4-6-17/h3-6,8,10-12,14,33H,1-2,7,9,13H2,(H,28,29)(H,27,30,31)
InChIKeyJTKNSNIXIYHPDN-UHFFFAOYSA-N
MW496.93 g/mol
LogP4.84
Rot. Bonds5

About (4-hydroxyphenyl) 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

(4-hydroxyphenyl) 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 134358913) has the molecular formula C24H22ClFN6O3 and a molecular weight of 496.93 g/mol. Its IUPAC name is (4-hydroxyphenyl) 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-hydroxyphenyl) 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID134358913
Molecular FormulaC24H22ClFN6O3
Molecular Weight496.93 g/mol
Exact Mass496.14
IUPAC Name(4-hydroxyphenyl) 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESO=C(Oc1ccc(O)cc1)N1CCCC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C24H22ClFN6O3/c25-15-8-18-19(11-29-21(18)28-10-15)22-30-12-20(26)23(31-22)27-9-14-2-1-7-32(13-14)24(34)35-17-5-3-16(33)4-6-17/h3-6,8,10-12,14,33H,1-2,7,9,13H2,(H,28,29)(H,27,30,31)
InChIKeyJTKNSNIXIYHPDN-UHFFFAOYSA-N
XLogP4.84
TPSA116.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.93
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4-hydroxyphenyl) 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-fluoroethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 88548742
2-methoxyethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 67284930
[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-cyclohexylmethanone
CID 67285493
(3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-phenylpiperidine-1-carboxamide
CID 134361207
3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide
CID 67285863
cis-(1S,3R)-3-[(3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 90150798
1-[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-(1-hydroxyethoxy)ethanone
CID 126687049
[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone
CID 90161799
1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-cyclopentylethanone;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 158806838
2-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanol
CID 67285971
2-[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetaldehyde
CID 138627779
2-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-oxobutanoic acid
CID 135236443

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of (4-hydroxyphenyl) 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 134358913) is (4-hydroxyphenyl) 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-hydroxyphenyl) 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-hydroxyphenyl) 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is O=C(Oc1ccc(O)cc1)N1CCCC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.
What is the InChIKey of (4-hydroxyphenyl) 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is JTKNSNIXIYHPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O3/c25-15-8-18-19(11-29-21(18)28-10-15)22-30-12-20(26)23(31-22)27-9-14-2-1-7-32(13-14)24(34)35-17-5-3-16(33)4-6-17/h3-6,8,10-12,14,33H,1-2,7,9,13H2,(H,28,29)(H,27,30,31).
What are the key properties of (4-hydroxyphenyl) 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
(4-hydroxyphenyl) 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 496.93 g/mol, XLogP of 4.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 134358913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).