2-[(3-bromophenyl)methyl]-7-methyl-N-(3-piperidin-1-ylpropyl)-9H-indeno[2,1-d]pyrimidin-4-amine

C27H31BrN4 — CID 160802541

IUPAC2-[(3-bromophenyl)methyl]-7-methyl-N-(3-piperidin-1-ylpropyl)-9H-indeno[2,1-d]pyrimidin-4-amine
SMILESCc1ccc2c(c1)Cc1nc(Cc3cccc(Br)c3)nc(NCCCN3CCCCC3)c1-2
InChIInChI=1S/C27H31BrN4/c1-19-9-10-23-21(15-19)18-24-26(23)27(29-11-6-14-32-12-3-2-4-13-32)31-25(30-24)17-20-7-5-8-22(28)16-20/h5,7-10,15-16H,2-4,6,11-14,17-18H2,1H3,(H,29,30,31)
InChIKeyXCDSVDIZPXWYPP-UHFFFAOYSA-N
MW491.48 g/mol
LogP6.00
Rot. Bonds7

About 2-[(3-bromophenyl)methyl]-7-methyl-N-(3-piperidin-1-ylpropyl)-9H-indeno[2,1-d]pyrimidin-4-amine

2-[(3-bromophenyl)methyl]-7-methyl-N-(3-piperidin-1-ylpropyl)-9H-indeno[2,1-d]pyrimidin-4-amine (PubChem CID 160802541) has the molecular formula C27H31BrN4 and a molecular weight of 491.48 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-7-methyl-N-(3-piperidin-1-ylpropyl)-9H-indeno[2,1-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-7-methyl-N-(3-piperidin-1-ylpropyl)-9H-indeno[2,1-d]pyrimidin-4-amine
PubChem CID160802541
Molecular FormulaC27H31BrN4
Molecular Weight491.48 g/mol
Exact Mass490.17
IUPAC Name2-[(3-bromophenyl)methyl]-7-methyl-N-(3-piperidin-1-ylpropyl)-9H-indeno[2,1-d]pyrimidin-4-amine
SMILESCc1ccc2c(c1)Cc1nc(Cc3cccc(Br)c3)nc(NCCCN3CCCCC3)c1-2
InChIInChI=1S/C27H31BrN4/c1-19-9-10-23-21(15-19)18-24-26(23)27(29-11-6-14-32-12-3-2-4-13-32)31-25(30-24)17-20-7-5-8-22(28)16-20/h5,7-10,15-16H,2-4,6,11-14,17-18H2,1H3,(H,29,30,31)
InChIKeyXCDSVDIZPXWYPP-UHFFFAOYSA-N
XLogP6.00
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.48
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-2-(naphthalen-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-9H-indeno[2,1-d]pyrimidin-4-amine
CID 159626125
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
2-benzyl-7-methyl-N-(2-morpholin-4-ylethyl)-9H-indeno[2,1-d]pyrimidin-4-amine
CID 159854671
1-[4-(3-piperidin-1-ylpropylamino)-2-(pyridin-4-ylmethyl)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone
CID 149273487
7-methyl-2-[(3-methylphenyl)methyl]-N-(3-piperidin-1-ylpropyl)-7,9-dihydro-6H-indeno[2,1-d]pyrimidin-4-amine
CID 157288816
3-benzyl-7-methyl-N-(3-piperidin-1-ylpropyl)-5H-indeno[1,2-c]pyridin-1-amine;carbon dioxide
CID 158220237
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
1-[2-(1-phenylethyl)-4-(3-piperidin-1-ylpropylamino)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone
CID 148526543
3-bromo-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 59590019
2-bromo-4-methyl-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 54960857
N-[1-(3-bromophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 43203840
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 2-[(3-bromophenyl)methyl]-7-methyl-N-(3-piperidin-1-ylpropyl)-9H-indeno[2,1-d]pyrimidin-4-amine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-7-methyl-N-(3-piperidin-1-ylpropyl)-9H-indeno[2,1-d]pyrimidin-4-amine (CID 160802541) is 2-[(3-bromophenyl)methyl]-7-methyl-N-(3-piperidin-1-ylpropyl)-9H-indeno[2,1-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-7-methyl-N-(3-piperidin-1-ylpropyl)-9H-indeno[2,1-d]pyrimidin-4-amine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-7-methyl-N-(3-piperidin-1-ylpropyl)-9H-indeno[2,1-d]pyrimidin-4-amine is Cc1ccc2c(c1)Cc1nc(Cc3cccc(Br)c3)nc(NCCCN3CCCCC3)c1-2.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-7-methyl-N-(3-piperidin-1-ylpropyl)-9H-indeno[2,1-d]pyrimidin-4-amine?
The InChIKey is XCDSVDIZPXWYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN4/c1-19-9-10-23-21(15-19)18-24-26(23)27(29-11-6-14-32-12-3-2-4-13-32)31-25(30-24)17-20-7-5-8-22(28)16-20/h5,7-10,15-16H,2-4,6,11-14,17-18H2,1H3,(H,29,30,31).
What are the key properties of 2-[(3-bromophenyl)methyl]-7-methyl-N-(3-piperidin-1-ylpropyl)-9H-indeno[2,1-d]pyrimidin-4-amine?
2-[(3-bromophenyl)methyl]-7-methyl-N-(3-piperidin-1-ylpropyl)-9H-indeno[2,1-d]pyrimidin-4-amine has a molecular weight of 491.48 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-7-methyl-N-(3-piperidin-1-ylpropyl)-9H-indeno[2,1-d]pyrimidin-4-amine is sourced from PubChem (CID 160802541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).