1-[4-(3-piperidin-1-ylpropylamino)-2-(pyridin-4-ylmethyl)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone

C27H31N5O — CID 149273487

IUPAC1-[4-(3-piperidin-1-ylpropylamino)-2-(pyridin-4-ylmethyl)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)Cc1nc(Cc3ccncc3)nc(NCCCN3CCCCC3)c1-2
InChIInChI=1S/C27H31N5O/c1-19(33)21-6-7-23-22(17-21)18-24-26(23)27(29-10-5-15-32-13-3-2-4-14-32)31-25(30-24)16-20-8-11-28-12-9-20/h6-9,11-12,17H,2-5,10,13-16,18H2,1H3,(H,29,30,31)
InChIKeyXRNOSHFXOZRMQO-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.52
Rot. Bonds8

About 1-[4-(3-piperidin-1-ylpropylamino)-2-(pyridin-4-ylmethyl)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone

1-[4-(3-piperidin-1-ylpropylamino)-2-(pyridin-4-ylmethyl)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone (PubChem CID 149273487) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is 1-[4-(3-piperidin-1-ylpropylamino)-2-(pyridin-4-ylmethyl)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-piperidin-1-ylpropylamino)-2-(pyridin-4-ylmethyl)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone
PubChem CID149273487
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC Name1-[4-(3-piperidin-1-ylpropylamino)-2-(pyridin-4-ylmethyl)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)Cc1nc(Cc3ccncc3)nc(NCCCN3CCCCC3)c1-2
InChIInChI=1S/C27H31N5O/c1-19(33)21-6-7-23-22(17-21)18-24-26(23)27(29-10-5-15-32-13-3-2-4-14-32)31-25(30-24)16-20-8-11-28-12-9-20/h6-9,11-12,17H,2-5,10,13-16,18H2,1H3,(H,29,30,31)
InChIKeyXRNOSHFXOZRMQO-UHFFFAOYSA-N
XLogP4.52
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1-phenylethyl)-4-(3-piperidin-1-ylpropylamino)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone
CID 148526543
7-methyl-2-(naphthalen-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-9H-indeno[2,1-d]pyrimidin-4-amine
CID 159626125
2-[(3-bromophenyl)methyl]-7-methyl-N-(3-piperidin-1-ylpropyl)-9H-indeno[2,1-d]pyrimidin-4-amine
CID 160802541
2-amino-5-(2-methyltetrazol-5-yl)-3H-indene-1-carboxamide;2-benzyl-7-(2-methyltetrazol-5-yl)-N-(3-piperidin-1-ylpropyl)-9H-indeno[2,1-d]pyrimidin-4-amine;methyl 2-phenylacetate;3-piperidin-1-ylpropan-1-amine
CID 160530165
11-benzyl-5-methyl-N-(3-piperidin-1-ylpropyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
CID 160556515
3-benzyl-7-methyl-N-(3-piperidin-1-ylpropyl)-5H-indeno[1,2-c]pyridin-1-amine;carbon dioxide
CID 158220237
7-methyl-2-[(3-methylphenyl)methyl]-N-(3-piperidin-1-ylpropyl)-7,9-dihydro-6H-indeno[2,1-d]pyrimidin-4-amine
CID 157288816
methyl 4-(3-piperidin-1-ylpropylamino)-2-(pyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71655817
methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71714953
N-(6-piperidin-1-ylhexyl)pyridin-4-amine;dihydrochloride
CID 11151770
methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate;2,2,2-trifluoroacetic acid
CID 71714952
methyl 2-[(4-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-7,9-dihydro-6H-pyrimido[4,5-b]indole-7-carboxylate
CID 138630945

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-piperidin-1-ylpropylamino)-2-(pyridin-4-ylmethyl)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone?
The IUPAC name of 1-[4-(3-piperidin-1-ylpropylamino)-2-(pyridin-4-ylmethyl)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone (CID 149273487) is 1-[4-(3-piperidin-1-ylpropylamino)-2-(pyridin-4-ylmethyl)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone.
What is the SMILES notation for 1-[4-(3-piperidin-1-ylpropylamino)-2-(pyridin-4-ylmethyl)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone?
The canonical SMILES for 1-[4-(3-piperidin-1-ylpropylamino)-2-(pyridin-4-ylmethyl)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone is CC(=O)c1ccc2c(c1)Cc1nc(Cc3ccncc3)nc(NCCCN3CCCCC3)c1-2.
What is the InChIKey of 1-[4-(3-piperidin-1-ylpropylamino)-2-(pyridin-4-ylmethyl)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone?
The InChIKey is XRNOSHFXOZRMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-19(33)21-6-7-23-22(17-21)18-24-26(23)27(29-10-5-15-32-13-3-2-4-14-32)31-25(30-24)16-20-8-11-28-12-9-20/h6-9,11-12,17H,2-5,10,13-16,18H2,1H3,(H,29,30,31).
What are the key properties of 1-[4-(3-piperidin-1-ylpropylamino)-2-(pyridin-4-ylmethyl)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone?
1-[4-(3-piperidin-1-ylpropylamino)-2-(pyridin-4-ylmethyl)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone has a molecular weight of 441.58 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-piperidin-1-ylpropylamino)-2-(pyridin-4-ylmethyl)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 149273487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).