4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]-N-[2-(2-hydroxyethylamino)ethyl]pyridine-3-carboxamide

C22H25ClFN7O2 — CID 11949914

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]-N-[2-(2-hydroxyethylamino)ethyl]pyridine-3-carboxamide
SMILESCN(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCNCCO
InChIInChI=1S/C22H25ClFN7O2/c1-31(2)19-13-28-20(15-11-14(23)3-4-17(15)24)30-21(19)29-18-5-6-26-12-16(18)22(33)27-8-7-25-9-10-32/h3-6,11-13,25,32H,7-10H2,1-2H3,(H,27,33)(H,26,28,29,30)
InChIKeyYURWFQAAWGJITK-UHFFFAOYSA-N
MW473.94 g/mol
LogP2.45
Rot. Bonds10

About 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]-N-[2-(2-hydroxyethylamino)ethyl]pyridine-3-carboxamide

4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]-N-[2-(2-hydroxyethylamino)ethyl]pyridine-3-carboxamide (PubChem CID 11949914) has the molecular formula C22H25ClFN7O2 and a molecular weight of 473.94 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]-N-[2-(2-hydroxyethylamino)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]-N-[2-(2-hydroxyethylamino)ethyl]pyridine-3-carboxamide
PubChem CID11949914
Molecular FormulaC22H25ClFN7O2
Molecular Weight473.94 g/mol
Exact Mass473.17
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]-N-[2-(2-hydroxyethylamino)ethyl]pyridine-3-carboxamide
SMILESCN(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCNCCO
InChIInChI=1S/C22H25ClFN7O2/c1-31(2)19-13-28-20(15-11-14(23)3-4-17(15)24)30-21(19)29-18-5-6-26-12-16(18)22(33)27-8-7-25-9-10-32/h3-6,11-13,25,32H,7-10H2,1-2H3,(H,27,33)(H,26,28,29,30)
InChIKeyYURWFQAAWGJITK-UHFFFAOYSA-N
XLogP2.45
TPSA115.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]-N-[2-(2-hydroxyethylamino)ethyl]pyridine-3-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]-N-[2-(2-hydroxyethylamino)ethyl]pyridine-3-carboxamide (CID 11949914) is 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]-N-[2-(2-hydroxyethylamino)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]-N-[2-(2-hydroxyethylamino)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]-N-[2-(2-hydroxyethylamino)ethyl]pyridine-3-carboxamide is CN(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCNCCO.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]-N-[2-(2-hydroxyethylamino)ethyl]pyridine-3-carboxamide?
The InChIKey is YURWFQAAWGJITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN7O2/c1-31(2)19-13-28-20(15-11-14(23)3-4-17(15)24)30-21(19)29-18-5-6-26-12-16(18)22(33)27-8-7-25-9-10-32/h3-6,11-13,25,32H,7-10H2,1-2H3,(H,27,33)(H,26,28,29,30).
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]-N-[2-(2-hydroxyethylamino)ethyl]pyridine-3-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]-N-[2-(2-hydroxyethylamino)ethyl]pyridine-3-carboxamide has a molecular weight of 473.94 g/mol, XLogP of 2.45, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]-N-[2-(2-hydroxyethylamino)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 11949914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).