4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide

C22H22ClFN6O2 — CID 11951866

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide
SMILESO=C(NCCO)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1N1CCCC1
InChIInChI=1S/C22H22ClFN6O2/c23-14-3-4-17(24)15(11-14)20-27-13-19(30-8-1-2-9-30)21(29-20)28-18-5-6-25-12-16(18)22(32)26-7-10-31/h3-6,11-13,31H,1-2,7-10H2,(H,26,32)(H,25,27,28,29)
InChIKeyRQWMERSZMSKAOA-UHFFFAOYSA-N
MW456.91 g/mol
LogP3.40
Rot. Bonds7

About 4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide

4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide (PubChem CID 11951866) has the molecular formula C22H22ClFN6O2 and a molecular weight of 456.91 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide
PubChem CID11951866
Molecular FormulaC22H22ClFN6O2
Molecular Weight456.91 g/mol
Exact Mass456.15
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide
SMILESO=C(NCCO)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1N1CCCC1
InChIInChI=1S/C22H22ClFN6O2/c23-14-3-4-17(24)15(11-14)20-27-13-19(30-8-1-2-9-30)21(29-20)28-18-5-6-25-12-16(18)22(32)26-7-10-31/h3-6,11-13,31H,1-2,7-10H2,(H,26,32)(H,25,27,28,29)
InChIKeyRQWMERSZMSKAOA-UHFFFAOYSA-N
XLogP3.40
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide (CID 11951866) is 4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide is O=C(NCCO)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1N1CCCC1.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide?
The InChIKey is RQWMERSZMSKAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6O2/c23-14-3-4-17(24)15(11-14)20-27-13-19(30-8-1-2-9-30)21(29-20)28-18-5-6-25-12-16(18)22(32)26-7-10-31/h3-6,11-13,31H,1-2,7-10H2,(H,26,32)(H,25,27,28,29).
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide has a molecular weight of 456.91 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 11951866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).