1-[3-[(2-benzyl-7-methyl-9H-indeno[2,1-d]pyrimidin-4-yl)amino]propyl-methylamino]-3-phenylmethoxypropan-2-ol

C33H38N4O2 — CID 158695776

IUPAC1-[3-[(2-benzyl-7-methyl-9H-indeno[2,1-d]pyrimidin-4-yl)amino]propyl-methylamino]-3-phenylmethoxypropan-2-ol
SMILESCc1ccc2c(c1)Cc1nc(Cc3ccccc3)nc(NCCCN(C)CC(O)COCc3ccccc3)c1-2
InChIInChI=1S/C33H38N4O2/c1-24-14-15-29-27(18-24)20-30-32(29)33(36-31(35-30)19-25-10-5-3-6-11-25)34-16-9-17-37(2)21-28(38)23-39-22-26-12-7-4-8-13-26/h3-8,10-15,18,28,38H,9,16-17,19-23H2,1-2H3,(H,34,35,36)
InChIKeyTWKZDDCSAKVDGZ-UHFFFAOYSA-N
MW522.69 g/mol
LogP5.26
Rot. Bonds13

About 1-[3-[(2-benzyl-7-methyl-9H-indeno[2,1-d]pyrimidin-4-yl)amino]propyl-methylamino]-3-phenylmethoxypropan-2-ol

1-[3-[(2-benzyl-7-methyl-9H-indeno[2,1-d]pyrimidin-4-yl)amino]propyl-methylamino]-3-phenylmethoxypropan-2-ol (PubChem CID 158695776) has the molecular formula C33H38N4O2 and a molecular weight of 522.69 g/mol. Its IUPAC name is 1-[3-[(2-benzyl-7-methyl-9H-indeno[2,1-d]pyrimidin-4-yl)amino]propyl-methylamino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name1-[3-[(2-benzyl-7-methyl-9H-indeno[2,1-d]pyrimidin-4-yl)amino]propyl-methylamino]-3-phenylmethoxypropan-2-ol
PubChem CID158695776
Molecular FormulaC33H38N4O2
Molecular Weight522.69 g/mol
Exact Mass522.30
IUPAC Name1-[3-[(2-benzyl-7-methyl-9H-indeno[2,1-d]pyrimidin-4-yl)amino]propyl-methylamino]-3-phenylmethoxypropan-2-ol
SMILESCc1ccc2c(c1)Cc1nc(Cc3ccccc3)nc(NCCCN(C)CC(O)COCc3ccccc3)c1-2
InChIInChI=1S/C33H38N4O2/c1-24-14-15-29-27(18-24)20-30-32(29)33(36-31(35-30)19-25-10-5-3-6-11-25)34-16-9-17-37(2)21-28(38)23-39-22-26-12-7-4-8-13-26/h3-8,10-15,18,28,38H,9,16-17,19-23H2,1-2H3,(H,34,35,36)
InChIKeyTWKZDDCSAKVDGZ-UHFFFAOYSA-N
XLogP5.26
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[(2-benzyl-7-methyl-9H-indeno[2,1-d]pyrimidin-4-yl)amino]propyl-methylamino]-3-phenylmethoxypropan-2-ol with MolForge

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Related Compounds

2-[(3-bromophenyl)methyl]-7-methyl-N-(3-piperidin-1-ylpropyl)-9H-indeno[2,1-d]pyrimidin-4-amine
CID 160802541
1-[methyl(propyl)amino]-3-phenylmethoxypropan-2-ol
CID 62064652
1-[2-[2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-methylamino]ethyl]-5-methyl-1H-imidazol-4-yl]ethanone
CID 97066525
1-[methyl(prop-2-enyl)amino]-3-phenylmethoxypropan-2-ol
CID 111333519
(2R)-1-[methyl(2,2,2-trifluoroethyl)amino]-3-phenylmethoxypropan-2-ol
CID 95356220
(2S)-1-[[(2S)-butan-2-yl]-[(2,5-dimethylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93164703
N-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 91964658
(2R)-1-[2-bromoprop-2-enyl(methyl)amino]-3-phenylmethoxypropan-2-ol
CID 95629005
(2S)-1-[2-chloroprop-2-enyl(methyl)amino]-3-phenylmethoxypropan-2-ol
CID 95629006
1-(2-bromo-4-methylanilino)-3-phenylmethoxypropan-2-ol
CID 60898020
2-fluoro-N-(2-hydroxy-3-phenylmethoxypropyl)-N,4-dimethylbenzamide
CID 111781994
1-(2-fluoro-5-methylanilino)-3-phenylmethoxypropan-2-ol
CID 60900779

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-benzyl-7-methyl-9H-indeno[2,1-d]pyrimidin-4-yl)amino]propyl-methylamino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of 1-[3-[(2-benzyl-7-methyl-9H-indeno[2,1-d]pyrimidin-4-yl)amino]propyl-methylamino]-3-phenylmethoxypropan-2-ol (CID 158695776) is 1-[3-[(2-benzyl-7-methyl-9H-indeno[2,1-d]pyrimidin-4-yl)amino]propyl-methylamino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for 1-[3-[(2-benzyl-7-methyl-9H-indeno[2,1-d]pyrimidin-4-yl)amino]propyl-methylamino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for 1-[3-[(2-benzyl-7-methyl-9H-indeno[2,1-d]pyrimidin-4-yl)amino]propyl-methylamino]-3-phenylmethoxypropan-2-ol is Cc1ccc2c(c1)Cc1nc(Cc3ccccc3)nc(NCCCN(C)CC(O)COCc3ccccc3)c1-2.
What is the InChIKey of 1-[3-[(2-benzyl-7-methyl-9H-indeno[2,1-d]pyrimidin-4-yl)amino]propyl-methylamino]-3-phenylmethoxypropan-2-ol?
The InChIKey is TWKZDDCSAKVDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O2/c1-24-14-15-29-27(18-24)20-30-32(29)33(36-31(35-30)19-25-10-5-3-6-11-25)34-16-9-17-37(2)21-28(38)23-39-22-26-12-7-4-8-13-26/h3-8,10-15,18,28,38H,9,16-17,19-23H2,1-2H3,(H,34,35,36).
What are the key properties of 1-[3-[(2-benzyl-7-methyl-9H-indeno[2,1-d]pyrimidin-4-yl)amino]propyl-methylamino]-3-phenylmethoxypropan-2-ol?
1-[3-[(2-benzyl-7-methyl-9H-indeno[2,1-d]pyrimidin-4-yl)amino]propyl-methylamino]-3-phenylmethoxypropan-2-ol has a molecular weight of 522.69 g/mol, XLogP of 5.26, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-benzyl-7-methyl-9H-indeno[2,1-d]pyrimidin-4-yl)amino]propyl-methylamino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 158695776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).