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

C14H20ClN7O2S — CID 78133105

IUPAC5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine
SMILESCn1cc(Nc2ncc(Cl)c(NCC3CCCN3S(C)(=O)=O)n2)cn1
InChIInChI=1S/C14H20ClN7O2S/c1-21-9-10(6-18-21)19-14-17-8-12(15)13(20-14)16-7-11-4-3-5-22(11)25(2,23)24/h6,8-9,11H,3-5,7H2,1-2H3,(H2,16,17,19,20)
InChIKeyNAZVEDNLWCJNBR-UHFFFAOYSA-N
MW385.88 g/mol
LogP1.44
Rot. Bonds6

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

5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 78133105) has the molecular formula C14H20ClN7O2S and a molecular weight of 385.88 g/mol. Its IUPAC name is 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine
PubChem CID78133105
Molecular FormulaC14H20ClN7O2S
Molecular Weight385.88 g/mol
Exact Mass385.11
IUPAC Name5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine
SMILESCn1cc(Nc2ncc(Cl)c(NCC3CCCN3S(C)(=O)=O)n2)cn1
InChIInChI=1S/C14H20ClN7O2S/c1-21-9-10(6-18-21)19-14-17-8-12(15)13(20-14)16-7-11-4-3-5-22(11)25(2,23)24/h6,8-9,11H,3-5,7H2,1-2H3,(H2,16,17,19,20)
InChIKeyNAZVEDNLWCJNBR-UHFFFAOYSA-N
XLogP1.44
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[[5-chloro-4-[(1-methylsulfonylpiperidin-2-yl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
CID 78132612
5-chloro-4-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 71611355
1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 71612544
1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
CID 71610821
2-[4-[[5-chloro-4-[[(2S)-1-ethenylsulfonylpyrrolidin-2-yl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
CID 71610551
3-[(2R)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 71611211
4-[2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-4-oxobutanenitrile
CID 78132860
5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[[1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]pyrimidine-2,4-diamine
CID 78132691
1-[(2R)-2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone
CID 71612413
1-[(2S)-2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 71612545
1-[2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 78132610
1-methyl-N-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazol-4-amine
CID 155225172

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine (CID 78133105) is 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine is Cn1cc(Nc2ncc(Cl)c(NCC3CCCN3S(C)(=O)=O)n2)cn1.
What is the InChIKey of 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is NAZVEDNLWCJNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN7O2S/c1-21-9-10(6-18-21)19-14-17-8-12(15)13(20-14)16-7-11-4-3-5-22(11)25(2,23)24/h6,8-9,11H,3-5,7H2,1-2H3,(H2,16,17,19,20).
What are the key properties of 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine?
5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 385.88 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 78133105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).