5-chloro-4-[3-(fluoromethyl)-3-pyrrolidin-1-ylazetidin-1-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine

C16H21ClFN7 — CID 176723613

IUPAC5-chloro-4-[3-(fluoromethyl)-3-pyrrolidin-1-ylazetidin-1-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCn1cc(Nc2ncc(Cl)c(N3CC(CF)(N4CCCC4)C3)n2)cn1
InChIInChI=1S/C16H21ClFN7/c1-23-8-12(6-20-23)21-15-19-7-13(17)14(22-15)24-10-16(9-18,11-24)25-4-2-3-5-25/h6-8H,2-5,9-11H2,1H3,(H,19,21,22)
InChIKeyZNAGJMUKYWHBHW-UHFFFAOYSA-N
MW365.84 g/mol
LogP2.23
Rot. Bonds5

About 5-chloro-4-[3-(fluoromethyl)-3-pyrrolidin-1-ylazetidin-1-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine

5-chloro-4-[3-(fluoromethyl)-3-pyrrolidin-1-ylazetidin-1-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 176723613) has the molecular formula C16H21ClFN7 and a molecular weight of 365.84 g/mol. Its IUPAC name is 5-chloro-4-[3-(fluoromethyl)-3-pyrrolidin-1-ylazetidin-1-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-[3-(fluoromethyl)-3-pyrrolidin-1-ylazetidin-1-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID176723613
Molecular FormulaC16H21ClFN7
Molecular Weight365.84 g/mol
Exact Mass365.15
IUPAC Name5-chloro-4-[3-(fluoromethyl)-3-pyrrolidin-1-ylazetidin-1-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCn1cc(Nc2ncc(Cl)c(N3CC(CF)(N4CCCC4)C3)n2)cn1
InChIInChI=1S/C16H21ClFN7/c1-23-8-12(6-20-23)21-15-19-7-13(17)14(22-15)24-10-16(9-18,11-24)25-4-2-3-5-25/h6-8H,2-5,9-11H2,1H3,(H,19,21,22)
InChIKeyZNAGJMUKYWHBHW-UHFFFAOYSA-N
XLogP2.23
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-N-[3-chloro-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72191207
2-N-[3-chloro-1-[2-(4-ethyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72190276
2-N-[3-chloro-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72190278
2-N-[3-chloro-1-[2-(1-ethyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72190279
2-N-[5-chloro-1-[2-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72190897
2-N-[3-chloro-1-[2-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72191206
4-(2,2-difluoro-5-azaspiro[2.3]hexan-5-yl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 175664509
2-N-(5-chloro-1-ethylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093462
2-N-[1-(2-amino-2-methylpropyl)-5-chloropyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281587
4-[(2S,4S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-4-fluoropyrrolidin-1-yl]butanenitrile
CID 71582892
5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine
CID 71611627
5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[(2R)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine
CID 71611632

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-(fluoromethyl)-3-pyrrolidin-1-ylazetidin-1-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of 5-chloro-4-[3-(fluoromethyl)-3-pyrrolidin-1-ylazetidin-1-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 176723613) is 5-chloro-4-[3-(fluoromethyl)-3-pyrrolidin-1-ylazetidin-1-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-[3-(fluoromethyl)-3-pyrrolidin-1-ylazetidin-1-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-[3-(fluoromethyl)-3-pyrrolidin-1-ylazetidin-1-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is Cn1cc(Nc2ncc(Cl)c(N3CC(CF)(N4CCCC4)C3)n2)cn1.
What is the InChIKey of 5-chloro-4-[3-(fluoromethyl)-3-pyrrolidin-1-ylazetidin-1-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is ZNAGJMUKYWHBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN7/c1-23-8-12(6-20-23)21-15-19-7-13(17)14(22-15)24-10-16(9-18,11-24)25-4-2-3-5-25/h6-8H,2-5,9-11H2,1H3,(H,19,21,22).
What are the key properties of 5-chloro-4-[3-(fluoromethyl)-3-pyrrolidin-1-ylazetidin-1-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
5-chloro-4-[3-(fluoromethyl)-3-pyrrolidin-1-ylazetidin-1-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 365.84 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-(fluoromethyl)-3-pyrrolidin-1-ylazetidin-1-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 176723613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).