2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(piperidin-4-ylmethyl)pyrimidin-4-amine;molecular hydrogen

C17H22ClFN6 — CID 159172860

IUPAC2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(piperidin-4-ylmethyl)pyrimidin-4-amine;molecular hydrogen
SMILESFc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1NCC1CCNCC1.[H][H].[H][H]
InChIInChI=1S/C17H18ClFN6.2H2/c18-11-5-12-13(8-23-15(12)22-7-11)16-24-9-14(19)17(25-16)21-6-10-1-3-20-4-2-10;;/h5,7-10,20H,1-4,6H2,(H,22,23)(H,21,24,25);2*1H
InChIKeyKLXHAZMKWJDBAL-UHFFFAOYSA-N
MW364.86 g/mol
LogP3.72
Rot. Bonds4

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(piperidin-4-ylmethyl)pyrimidin-4-amine;molecular hydrogen

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(piperidin-4-ylmethyl)pyrimidin-4-amine;molecular hydrogen (PubChem CID 159172860) has the molecular formula C17H22ClFN6 and a molecular weight of 364.86 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(piperidin-4-ylmethyl)pyrimidin-4-amine;molecular hydrogen.

Molecular Properties

Compound Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(piperidin-4-ylmethyl)pyrimidin-4-amine;molecular hydrogen
PubChem CID159172860
Molecular FormulaC17H22ClFN6
Molecular Weight364.86 g/mol
Exact Mass364.16
IUPAC Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(piperidin-4-ylmethyl)pyrimidin-4-amine;molecular hydrogen
SMILESFc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1NCC1CCNCC1.[H][H].[H][H]
InChIInChI=1S/C17H18ClFN6.2H2/c18-11-5-12-13(8-23-15(12)22-7-11)16-24-9-14(19)17(25-16)21-6-10-1-3-20-4-2-10;;/h5,7-10,20H,1-4,6H2,(H,22,23)(H,21,24,25);2*1H
InChIKeyKLXHAZMKWJDBAL-UHFFFAOYSA-N
XLogP3.72
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.86
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
[(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
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
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
(3S)-N-tert-butyl-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-sulfinamide
CID 90161794
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;molecular hydrogen
CID 161317069
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(4-methylmorpholin-3-yl)methyl]pyrimidin-4-amine
CID 126685906
N-[[1-(benzenesulfinyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-amine
CID 135244567
1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one
CID 149374934
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1S)-1-cyclohexylethyl]-5-fluoropyrimidin-4-amine;molecular hydrogen
CID 161112624

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(piperidin-4-ylmethyl)pyrimidin-4-amine;molecular hydrogen?
The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(piperidin-4-ylmethyl)pyrimidin-4-amine;molecular hydrogen (CID 159172860) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(piperidin-4-ylmethyl)pyrimidin-4-amine;molecular hydrogen.
What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(piperidin-4-ylmethyl)pyrimidin-4-amine;molecular hydrogen?
The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(piperidin-4-ylmethyl)pyrimidin-4-amine;molecular hydrogen is Fc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1NCC1CCNCC1.[H][H].[H][H].
What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(piperidin-4-ylmethyl)pyrimidin-4-amine;molecular hydrogen?
The InChIKey is KLXHAZMKWJDBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN6.2H2/c18-11-5-12-13(8-23-15(12)22-7-11)16-24-9-14(19)17(25-16)21-6-10-1-3-20-4-2-10;;/h5,7-10,20H,1-4,6H2,(H,22,23)(H,21,24,25);2*1H.
What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(piperidin-4-ylmethyl)pyrimidin-4-amine;molecular hydrogen?
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(piperidin-4-ylmethyl)pyrimidin-4-amine;molecular hydrogen has a molecular weight of 364.86 g/mol, XLogP of 3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(piperidin-4-ylmethyl)pyrimidin-4-amine;molecular hydrogen is sourced from PubChem (CID 159172860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).