1-[5-chloro-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-N-[(2,4-difluorophenyl)methyl]azetidine-3-carboxamide

C19H23ClF2N6O — CID 163367834

IUPAC1-[5-chloro-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-N-[(2,4-difluorophenyl)methyl]azetidine-3-carboxamide
SMILESCN(C)CCNc1ncc(Cl)c(N2CC(C(=O)NCc3ccc(F)cc3F)C2)n1
InChIInChI=1S/C19H23ClF2N6O/c1-27(2)6-5-23-19-25-9-15(20)17(26-19)28-10-13(11-28)18(29)24-8-12-3-4-14(21)7-16(12)22/h3-4,7,9,13H,5-6,8,10-11H2,1-2H3,(H,24,29)(H,23,25,26)
InChIKeyALMPYYUVDQUXFO-UHFFFAOYSA-N
MW424.88 g/mol
LogP2.13
Rot. Bonds8

About 1-[5-chloro-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-N-[(2,4-difluorophenyl)methyl]azetidine-3-carboxamide

1-[5-chloro-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-N-[(2,4-difluorophenyl)methyl]azetidine-3-carboxamide (PubChem CID 163367834) has the molecular formula C19H23ClF2N6O and a molecular weight of 424.88 g/mol. Its IUPAC name is 1-[5-chloro-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-N-[(2,4-difluorophenyl)methyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[5-chloro-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-N-[(2,4-difluorophenyl)methyl]azetidine-3-carboxamide
PubChem CID163367834
Molecular FormulaC19H23ClF2N6O
Molecular Weight424.88 g/mol
Exact Mass424.16
IUPAC Name1-[5-chloro-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-N-[(2,4-difluorophenyl)methyl]azetidine-3-carboxamide
SMILESCN(C)CCNc1ncc(Cl)c(N2CC(C(=O)NCc3ccc(F)cc3F)C2)n1
InChIInChI=1S/C19H23ClF2N6O/c1-27(2)6-5-23-19-25-9-15(20)17(26-19)28-10-13(11-28)18(29)24-8-12-3-4-14(21)7-16(12)22/h3-4,7,9,13H,5-6,8,10-11H2,1-2H3,(H,24,29)(H,23,25,26)
InChIKeyALMPYYUVDQUXFO-UHFFFAOYSA-N
XLogP2.13
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-N-[(2,4-difluorophenyl)methyl]azetidine-3-carboxamide?
The IUPAC name of 1-[5-chloro-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-N-[(2,4-difluorophenyl)methyl]azetidine-3-carboxamide (CID 163367834) is 1-[5-chloro-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-N-[(2,4-difluorophenyl)methyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-[5-chloro-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-N-[(2,4-difluorophenyl)methyl]azetidine-3-carboxamide?
The canonical SMILES for 1-[5-chloro-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-N-[(2,4-difluorophenyl)methyl]azetidine-3-carboxamide is CN(C)CCNc1ncc(Cl)c(N2CC(C(=O)NCc3ccc(F)cc3F)C2)n1.
What is the InChIKey of 1-[5-chloro-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-N-[(2,4-difluorophenyl)methyl]azetidine-3-carboxamide?
The InChIKey is ALMPYYUVDQUXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF2N6O/c1-27(2)6-5-23-19-25-9-15(20)17(26-19)28-10-13(11-28)18(29)24-8-12-3-4-14(21)7-16(12)22/h3-4,7,9,13H,5-6,8,10-11H2,1-2H3,(H,24,29)(H,23,25,26).
What are the key properties of 1-[5-chloro-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-N-[(2,4-difluorophenyl)methyl]azetidine-3-carboxamide?
1-[5-chloro-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-N-[(2,4-difluorophenyl)methyl]azetidine-3-carboxamide has a molecular weight of 424.88 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-N-[(2,4-difluorophenyl)methyl]azetidine-3-carboxamide is sourced from PubChem (CID 163367834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).