2-methyl-5-[[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride

C21H28Cl2N6 — CID 118977378

IUPAC2-methyl-5-[[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride
SMILESCN[C@@H]1CCCN(c2nc(Nc3ccc(C)c(C#N)c3)nc3c2CCC3)C1.Cl.Cl
InChIInChI=1S/C21H26N6.2ClH/c1-14-8-9-16(11-15(14)12-22)24-21-25-19-7-3-6-18(19)20(26-21)27-10-4-5-17(13-27)23-2;;/h8-9,11,17,23H,3-7,10,13H2,1-2H3,(H,24,25,26);2*1H/t17-;;/m1../s1
InChIKeyGHMLEWDUKWUBBT-ZEECNFPPSA-N
MW435.40 g/mol
LogP3.92
Rot. Bonds4

About 2-methyl-5-[[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride

2-methyl-5-[[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride (PubChem CID 118977378) has the molecular formula C21H28Cl2N6 and a molecular weight of 435.40 g/mol. Its IUPAC name is 2-methyl-5-[[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name2-methyl-5-[[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride
PubChem CID118977378
Molecular FormulaC21H28Cl2N6
Molecular Weight435.40 g/mol
Exact Mass434.18
IUPAC Name2-methyl-5-[[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride
SMILESCN[C@@H]1CCCN(c2nc(Nc3ccc(C)c(C#N)c3)nc3c2CCC3)C1.Cl.Cl
InChIInChI=1S/C21H26N6.2ClH/c1-14-8-9-16(11-15(14)12-22)24-21-25-19-7-3-6-18(19)20(26-21)27-10-4-5-17(13-27)23-2;;/h8-9,11,17,23H,3-7,10,13H2,1-2H3,(H,24,25,26);2*1H/t17-;;/m1../s1
InChIKeyGHMLEWDUKWUBBT-ZEECNFPPSA-N
XLogP3.92
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 53.92
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-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride?
The IUPAC name of 2-methyl-5-[[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride (CID 118977378) is 2-methyl-5-[[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride.
What is the SMILES notation for 2-methyl-5-[[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride?
The canonical SMILES for 2-methyl-5-[[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride is CN[C@@H]1CCCN(c2nc(Nc3ccc(C)c(C#N)c3)nc3c2CCC3)C1.Cl.Cl.
What is the InChIKey of 2-methyl-5-[[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride?
The InChIKey is GHMLEWDUKWUBBT-ZEECNFPPSA-N. The full InChI is InChI=1S/C21H26N6.2ClH/c1-14-8-9-16(11-15(14)12-22)24-21-25-19-7-3-6-18(19)20(26-21)27-10-4-5-17(13-27)23-2;;/h8-9,11,17,23H,3-7,10,13H2,1-2H3,(H,24,25,26);2*1H/t17-;;/m1../s1.
What are the key properties of 2-methyl-5-[[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride?
2-methyl-5-[[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride has a molecular weight of 435.40 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride is sourced from PubChem (CID 118977378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).