3-(3-cyclopentylpropanoylamino)-N-[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide

C30H42N6O2 — CID 56941593

IUPAC3-(3-cyclopentylpropanoylamino)-N-[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
SMILESCN(C)c1nccc(N2CCC(N(C)C(=O)c3ccc4c(c3)C(NC(=O)CCC3CCCC3)CC4)CC2)n1
InChIInChI=1S/C30H42N6O2/c1-34(2)30-31-17-14-27(33-30)36-18-15-24(16-19-36)35(3)29(38)23-10-9-22-11-12-26(25(22)20-23)32-28(37)13-8-21-6-4-5-7-21/h9-10,14,17,20-21,24,26H,4-8,11-13,15-16,18-19H2,1-3H3,(H,32,37)
InChIKeyHPXAHQNLRVHAPN-UHFFFAOYSA-N
MW518.71 g/mol
LogP4.36
Rot. Bonds8

About 3-(3-cyclopentylpropanoylamino)-N-[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide

3-(3-cyclopentylpropanoylamino)-N-[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 56941593) has the molecular formula C30H42N6O2 and a molecular weight of 518.71 g/mol. Its IUPAC name is 3-(3-cyclopentylpropanoylamino)-N-[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

Compound Name3-(3-cyclopentylpropanoylamino)-N-[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
PubChem CID56941593
Molecular FormulaC30H42N6O2
Molecular Weight518.71 g/mol
Exact Mass518.34
IUPAC Name3-(3-cyclopentylpropanoylamino)-N-[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
SMILESCN(C)c1nccc(N2CCC(N(C)C(=O)c3ccc4c(c3)C(NC(=O)CCC3CCCC3)CC4)CC2)n1
InChIInChI=1S/C30H42N6O2/c1-34(2)30-31-17-14-27(33-30)36-18-15-24(16-19-36)35(3)29(38)23-10-9-22-11-12-26(25(22)20-23)32-28(37)13-8-21-6-4-5-7-21/h9-10,14,17,20-21,24,26H,4-8,11-13,15-16,18-19H2,1-3H3,(H,32,37)
InChIKeyHPXAHQNLRVHAPN-UHFFFAOYSA-N
XLogP4.36
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.71
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopentylpropanoylamino)-N-[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
The IUPAC name of 3-(3-cyclopentylpropanoylamino)-N-[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (CID 56941593) is 3-(3-cyclopentylpropanoylamino)-N-[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide.
What is the SMILES notation for 3-(3-cyclopentylpropanoylamino)-N-[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
The canonical SMILES for 3-(3-cyclopentylpropanoylamino)-N-[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide is CN(C)c1nccc(N2CCC(N(C)C(=O)c3ccc4c(c3)C(NC(=O)CCC3CCCC3)CC4)CC2)n1.
What is the InChIKey of 3-(3-cyclopentylpropanoylamino)-N-[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
The InChIKey is HPXAHQNLRVHAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O2/c1-34(2)30-31-17-14-27(33-30)36-18-15-24(16-19-36)35(3)29(38)23-10-9-22-11-12-26(25(22)20-23)32-28(37)13-8-21-6-4-5-7-21/h9-10,14,17,20-21,24,26H,4-8,11-13,15-16,18-19H2,1-3H3,(H,32,37).
What are the key properties of 3-(3-cyclopentylpropanoylamino)-N-[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
3-(3-cyclopentylpropanoylamino)-N-[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 518.71 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopentylpropanoylamino)-N-[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 56941593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).