5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine

C16H21ClF3N7 — CID 78132826

IUPAC5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine
SMILESCn1cc(Nc2ncc(Cl)c(NCC3CCCN3CCC(F)(F)F)n2)cn1
InChIInChI=1S/C16H21ClF3N7/c1-26-10-11(7-23-26)24-15-22-9-13(17)14(25-15)21-8-12-3-2-5-27(12)6-4-16(18,19)20/h7,9-10,12H,2-6,8H2,1H3,(H2,21,22,24,25)
InChIKeySDDGKBQZQSBMNT-UHFFFAOYSA-N
MW403.84 g/mol
LogP3.44
Rot. Bonds7

About 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine

5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 78132826) has the molecular formula C16H21ClF3N7 and a molecular weight of 403.84 g/mol. Its IUPAC name is 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine
PubChem CID78132826
Molecular FormulaC16H21ClF3N7
Molecular Weight403.84 g/mol
Exact Mass403.15
IUPAC Name5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine
SMILESCn1cc(Nc2ncc(Cl)c(NCC3CCCN3CCC(F)(F)F)n2)cn1
InChIInChI=1S/C16H21ClF3N7/c1-26-10-11(7-23-26)24-15-22-9-13(17)14(25-15)21-8-12-3-2-5-27(12)6-4-16(18,19)20/h7,9-10,12H,2-6,8H2,1H3,(H2,21,22,24,25)
InChIKeySDDGKBQZQSBMNT-UHFFFAOYSA-N
XLogP3.44
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

2-N-(5-chloro-1-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281543
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
5-chloro-N2-(1-methyl-1H-pyrazol-4-yl)-N4 (octahydrocyclopenta[c]pyrrol-5-yl)pyrimidine-2,4-diamine
CID 118389986
5-chloro-N2-(1-methyl-1H-pyrazol-4-yl)-N4-(2-azaspiro[4.5]decan-8-yl) pyrimidine-2,4-diamine
CID 118390016
5-chloro-N2-(1-methyl-1H-pyrazol-4-yl)-N4-(2-(2,2,2-trifluoroethyl) octahydrocyclopenta[c]pyrrol-5-yl)pyrimidine-2,4-diamine
CID 118390087
US9932325, Example 202
CID 132244677
US9932325, Example 204
CID 132244678

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine (CID 78132826) is 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine is Cn1cc(Nc2ncc(Cl)c(NCC3CCCN3CCC(F)(F)F)n2)cn1.
What is the InChIKey of 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine?
The InChIKey is SDDGKBQZQSBMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF3N7/c1-26-10-11(7-23-26)24-15-22-9-13(17)14(25-15)21-8-12-3-2-5-27(12)6-4-16(18,19)20/h7,9-10,12H,2-6,8H2,1H3,(H2,21,22,24,25).
What are the key properties of 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine?
5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 403.84 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 78132826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).