N-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-fluoro-N-methyl-3-phosphanylcyclobutane-1-carboxamide

C16H23ClFN4OP — CID 155745818

IUPACN-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-fluoro-N-methyl-3-phosphanylcyclobutane-1-carboxamide
SMILESCN(CCCNc1nc(Cl)ncc1C1CC1)C(=O)C1CC(F)(P)C1
InChIInChI=1S/C16H23ClFN4OP/c1-22(14(23)11-7-16(18,24)8-11)6-2-5-19-13-12(10-3-4-10)9-20-15(17)21-13/h9-11H,2-8,24H2,1H3,(H,19,20,21)
InChIKeyISEMPHDFFBOQEH-UHFFFAOYSA-N
MW372.81 g/mol
LogP3.22
Rot. Bonds7

About N-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-fluoro-N-methyl-3-phosphanylcyclobutane-1-carboxamide

N-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-fluoro-N-methyl-3-phosphanylcyclobutane-1-carboxamide (PubChem CID 155745818) has the molecular formula C16H23ClFN4OP and a molecular weight of 372.81 g/mol. Its IUPAC name is N-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-fluoro-N-methyl-3-phosphanylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-fluoro-N-methyl-3-phosphanylcyclobutane-1-carboxamide
PubChem CID155745818
Molecular FormulaC16H23ClFN4OP
Molecular Weight372.81 g/mol
Exact Mass372.13
IUPAC NameN-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-fluoro-N-methyl-3-phosphanylcyclobutane-1-carboxamide
SMILESCN(CCCNc1nc(Cl)ncc1C1CC1)C(=O)C1CC(F)(P)C1
InChIInChI=1S/C16H23ClFN4OP/c1-22(14(23)11-7-16(18,24)8-11)6-2-5-19-13-12(10-3-4-10)9-20-15(17)21-13/h9-11H,2-8,24H2,1H3,(H,19,20,21)
InChIKeyISEMPHDFFBOQEH-UHFFFAOYSA-N
XLogP3.22
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(2-Chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-(trifluoromethyl)pyridin-2-one
CID 59225368
N-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3,3-difluoro-N-methylcyclobutane-1-carboxamide
CID 156341176
N-{[1-(5-ethylpyrimidin-2-yl)-4-fluoropiperidin-4-yl]methyl}cyclopropanecarboxamide
CID 165432138
N-{[1-(cyclopropylcarbonyl)piperidin-4-yl]methyl}-2-methyl-5-propylpyrimidin-4-amine
CID 50948910
N-[3-[(5-cyclopropyl-2-methylpyrimidin-4-yl)amino]propyl]cyclobutanecarboxamide
CID 59225236
1-[3-[(2-Chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-methylimidazolidin-2-one
CID 59225241
1-[3-[(2-Chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3,3-dimethylpyrrolidin-2-one
CID 59225294
N-[3-[(2-Chloro-5-cyclopropyl-4-pyrimidinyl)amino]propyl]cyclobutanecarboxamide
CID 59225300
N-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)-methylamino]propyl]cyclobutanecarboxamide
CID 59225308
1-[3-[(2-Chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]pyrrolidin-2-one
CID 59225331
1-[3-[(2-Chloro-5-cyclopropyl-4-pyrimidinyl)amino]propyl]-2-piperidinone
CID 59225337
[3-[[(2-Chloro-5-cyclopropylpyrimidin-4-yl)amino]methyl]azetidin-1-yl]-cyclobutylmethanone
CID 59225342

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-fluoro-N-methyl-3-phosphanylcyclobutane-1-carboxamide?
The IUPAC name of N-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-fluoro-N-methyl-3-phosphanylcyclobutane-1-carboxamide (CID 155745818) is N-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-fluoro-N-methyl-3-phosphanylcyclobutane-1-carboxamide.
What is the SMILES notation for N-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-fluoro-N-methyl-3-phosphanylcyclobutane-1-carboxamide?
The canonical SMILES for N-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-fluoro-N-methyl-3-phosphanylcyclobutane-1-carboxamide is CN(CCCNc1nc(Cl)ncc1C1CC1)C(=O)C1CC(F)(P)C1.
What is the InChIKey of N-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-fluoro-N-methyl-3-phosphanylcyclobutane-1-carboxamide?
The InChIKey is ISEMPHDFFBOQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFN4OP/c1-22(14(23)11-7-16(18,24)8-11)6-2-5-19-13-12(10-3-4-10)9-20-15(17)21-13/h9-11H,2-8,24H2,1H3,(H,19,20,21).
What are the key properties of N-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-fluoro-N-methyl-3-phosphanylcyclobutane-1-carboxamide?
N-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-fluoro-N-methyl-3-phosphanylcyclobutane-1-carboxamide has a molecular weight of 372.81 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-fluoro-N-methyl-3-phosphanylcyclobutane-1-carboxamide is sourced from PubChem (CID 155745818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).