2-[4-[6-[(2-ethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;propane

C31H46N6O — CID 155726720

IUPAC2-[4-[6-[(2-ethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;propane
SMILESCCC.CCc1ccccc1CC1Cc2nc(OCC3CCCN3C)nc(N3CCNC(CC#N)C3)c2C1
InChIInChI=1S/C28H38N6O.C3H8/c1-3-21-7-4-5-8-22(21)15-20-16-25-26(17-20)31-28(35-19-24-9-6-13-33(24)2)32-27(25)34-14-12-30-23(18-34)10-11-29;1-3-2/h4-5,7-8,20,23-24,30H,3,6,9-10,12-19H2,1-2H3;3H2,1-2H3
InChIKeyJTSMULRWIFLUEC-UHFFFAOYSA-N
MW518.75 g/mol
LogP4.58
Rot. Bonds8

About 2-[4-[6-[(2-ethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;propane

2-[4-[6-[(2-ethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;propane (PubChem CID 155726720) has the molecular formula C31H46N6O and a molecular weight of 518.75 g/mol. Its IUPAC name is 2-[4-[6-[(2-ethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;propane.

Molecular Properties

Compound Name2-[4-[6-[(2-ethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;propane
PubChem CID155726720
Molecular FormulaC31H46N6O
Molecular Weight518.75 g/mol
Exact Mass518.37
IUPAC Name2-[4-[6-[(2-ethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;propane
SMILESCCC.CCc1ccccc1CC1Cc2nc(OCC3CCCN3C)nc(N3CCNC(CC#N)C3)c2C1
InChIInChI=1S/C28H38N6O.C3H8/c1-3-21-7-4-5-8-22(21)15-20-16-25-26(17-20)31-28(35-19-24-9-6-13-33(24)2)32-27(25)34-14-12-30-23(18-34)10-11-29;1-3-2/h4-5,7-8,20,23-24,30H,3,6,9-10,12-19H2,1-2H3;3H2,1-2H3
InChIKeyJTSMULRWIFLUEC-UHFFFAOYSA-N
XLogP4.58
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.75
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[6-[(2-ethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[(2-ethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;propane?
The IUPAC name of 2-[4-[6-[(2-ethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;propane (CID 155726720) is 2-[4-[6-[(2-ethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;propane.
What is the SMILES notation for 2-[4-[6-[(2-ethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;propane?
The canonical SMILES for 2-[4-[6-[(2-ethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;propane is CCC.CCc1ccccc1CC1Cc2nc(OCC3CCCN3C)nc(N3CCNC(CC#N)C3)c2C1.
What is the InChIKey of 2-[4-[6-[(2-ethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;propane?
The InChIKey is JTSMULRWIFLUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O.C3H8/c1-3-21-7-4-5-8-22(21)15-20-16-25-26(17-20)31-28(35-19-24-9-6-13-33(24)2)32-27(25)34-14-12-30-23(18-34)10-11-29;1-3-2/h4-5,7-8,20,23-24,30H,3,6,9-10,12-19H2,1-2H3;3H2,1-2H3.
What are the key properties of 2-[4-[6-[(2-ethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;propane?
2-[4-[6-[(2-ethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;propane has a molecular weight of 518.75 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[(2-ethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;propane is sourced from PubChem (CID 155726720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).