2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride

C20H27ClN6 — CID 121332321

IUPAC2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride
SMILESCCCc1cc(N2CC[C@H](NC)C2)nc(Nc2ccc(C)c(C#N)c2)n1.Cl
InChIInChI=1S/C20H26N6.ClH/c1-4-5-16-11-19(26-9-8-18(13-26)22-3)25-20(23-16)24-17-7-6-14(2)15(10-17)12-21;/h6-7,10-11,18,22H,4-5,8-9,13H2,1-3H3,(H,23,24,25);1H/t18-;/m0./s1
InChIKeyUPIKUOLRCZXILX-FERBBOLQSA-N
MW386.93 g/mol
LogP3.57
Rot. Bonds6

About 2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride

2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride (PubChem CID 121332321) has the molecular formula C20H27ClN6 and a molecular weight of 386.93 g/mol. Its IUPAC name is 2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride
PubChem CID121332321
Molecular FormulaC20H27ClN6
Molecular Weight386.93 g/mol
Exact Mass386.20
IUPAC Name2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride
SMILESCCCc1cc(N2CC[C@H](NC)C2)nc(Nc2ccc(C)c(C#N)c2)n1.Cl
InChIInChI=1S/C20H26N6.ClH/c1-4-5-16-11-19(26-9-8-18(13-26)22-3)25-20(23-16)24-17-7-6-14(2)15(10-17)12-21;/h6-7,10-11,18,22H,4-5,8-9,13H2,1-3H3,(H,23,24,25);1H/t18-;/m0./s1
InChIKeyUPIKUOLRCZXILX-FERBBOLQSA-N
XLogP3.57
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride?
The IUPAC name of 2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride (CID 121332321) is 2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride.
What is the SMILES notation for 2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride?
The canonical SMILES for 2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride is CCCc1cc(N2CC[C@H](NC)C2)nc(Nc2ccc(C)c(C#N)c2)n1.Cl.
What is the InChIKey of 2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride?
The InChIKey is UPIKUOLRCZXILX-FERBBOLQSA-N. The full InChI is InChI=1S/C20H26N6.ClH/c1-4-5-16-11-19(26-9-8-18(13-26)22-3)25-20(23-16)24-17-7-6-14(2)15(10-17)12-21;/h6-7,10-11,18,22H,4-5,8-9,13H2,1-3H3,(H,23,24,25);1H/t18-;/m0./s1.
What are the key properties of 2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride?
2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride has a molecular weight of 386.93 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride is sourced from PubChem (CID 121332321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).