6-bromo-N-(5-propylpyrimidin-2-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;6-methoxy-N-pyrimidin-2-yl-2,3,4,9-tetrahydro-1H-carbazol-1-amine

C36H39BrN8O — CID 158587306

IUPAC6-bromo-N-(5-propylpyrimidin-2-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;6-methoxy-N-pyrimidin-2-yl-2,3,4,9-tetrahydro-1H-carbazol-1-amine
SMILESCCCc1cnc(NC2CCCc3c2[nH]c2ccc(Br)cc32)nc1.COc1ccc2[nH]c3c(c2c1)CCCC3Nc1ncccn1
InChIInChI=1S/C19H21BrN4.C17H18N4O/c1-2-4-12-10-21-19(22-11-12)24-17-6-3-5-14-15-9-13(20)7-8-16(15)23-18(14)17;1-22-11-6-7-14-13(10-11)12-4-2-5-15(16(12)20-14)21-17-18-8-3-9-19-17/h7-11,17,23H,2-6H2,1H3,(H,21,22,24);3,6-10,15,20H,2,4-5H2,1H3,(H,18,19,21)
InChIKeyHTZIOPWLYVKGKC-UHFFFAOYSA-N
MW679.67 g/mol
LogP8.62
Rot. Bonds7

About 6-bromo-N-(5-propylpyrimidin-2-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;6-methoxy-N-pyrimidin-2-yl-2,3,4,9-tetrahydro-1H-carbazol-1-amine

6-bromo-N-(5-propylpyrimidin-2-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;6-methoxy-N-pyrimidin-2-yl-2,3,4,9-tetrahydro-1H-carbazol-1-amine (PubChem CID 158587306) has the molecular formula C36H39BrN8O and a molecular weight of 679.67 g/mol. Its IUPAC name is 6-bromo-N-(5-propylpyrimidin-2-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;6-methoxy-N-pyrimidin-2-yl-2,3,4,9-tetrahydro-1H-carbazol-1-amine.

Molecular Properties

Compound Name6-bromo-N-(5-propylpyrimidin-2-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;6-methoxy-N-pyrimidin-2-yl-2,3,4,9-tetrahydro-1H-carbazol-1-amine
PubChem CID158587306
Molecular FormulaC36H39BrN8O
Molecular Weight679.67 g/mol
Exact Mass678.24
IUPAC Name6-bromo-N-(5-propylpyrimidin-2-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;6-methoxy-N-pyrimidin-2-yl-2,3,4,9-tetrahydro-1H-carbazol-1-amine
SMILESCCCc1cnc(NC2CCCc3c2[nH]c2ccc(Br)cc32)nc1.COc1ccc2[nH]c3c(c2c1)CCCC3Nc1ncccn1
InChIInChI=1S/C19H21BrN4.C17H18N4O/c1-2-4-12-10-21-19(22-11-12)24-17-6-3-5-14-15-9-13(20)7-8-16(15)23-18(14)17;1-22-11-6-7-14-13(10-11)12-4-2-5-15(16(12)20-14)21-17-18-8-3-9-19-17/h7-11,17,23H,2-6H2,1H3,(H,21,22,24);3,6-10,15,20H,2,4-5H2,1H3,(H,18,19,21)
InChIKeyHTZIOPWLYVKGKC-UHFFFAOYSA-N
XLogP8.62
TPSA116.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.67
LogP ≤ 58.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

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CID 11696664
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-pyridin-3-ylquinazolin-4-amine
CID 3234673
N-(4-(3-(2-(2-(1-methylpyrrolidin-2-yl)ethylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-1H-benzo[d]imidazol-2-amine
CID 24983299
4-[5-(5-methoxy-1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206869
N-(3-bromophenyl)-9-[2-(diethylamino)ethyl]-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine
CID 5328398
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-pyridin-3-ylpyrimidin-4-amine
CID 3232672
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-pyridin-3-ylpyrimidin-4-amine
CID 3233924
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrimidin-4-amine
CID 3233965
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-6-(3-methoxyphenyl)pyrimidin-4-amine
CID 3234266
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-6-pyridin-3-ylpyrimidin-4-amine
CID 3234664
6-Benzyloxy-1,1-dibutyl-3-(4-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 11049745

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(5-propylpyrimidin-2-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;6-methoxy-N-pyrimidin-2-yl-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
The IUPAC name of 6-bromo-N-(5-propylpyrimidin-2-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;6-methoxy-N-pyrimidin-2-yl-2,3,4,9-tetrahydro-1H-carbazol-1-amine (CID 158587306) is 6-bromo-N-(5-propylpyrimidin-2-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;6-methoxy-N-pyrimidin-2-yl-2,3,4,9-tetrahydro-1H-carbazol-1-amine.
What is the SMILES notation for 6-bromo-N-(5-propylpyrimidin-2-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;6-methoxy-N-pyrimidin-2-yl-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
The canonical SMILES for 6-bromo-N-(5-propylpyrimidin-2-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;6-methoxy-N-pyrimidin-2-yl-2,3,4,9-tetrahydro-1H-carbazol-1-amine is CCCc1cnc(NC2CCCc3c2[nH]c2ccc(Br)cc32)nc1.COc1ccc2[nH]c3c(c2c1)CCCC3Nc1ncccn1.
What is the InChIKey of 6-bromo-N-(5-propylpyrimidin-2-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;6-methoxy-N-pyrimidin-2-yl-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
The InChIKey is HTZIOPWLYVKGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4.C17H18N4O/c1-2-4-12-10-21-19(22-11-12)24-17-6-3-5-14-15-9-13(20)7-8-16(15)23-18(14)17;1-22-11-6-7-14-13(10-11)12-4-2-5-15(16(12)20-14)21-17-18-8-3-9-19-17/h7-11,17,23H,2-6H2,1H3,(H,21,22,24);3,6-10,15,20H,2,4-5H2,1H3,(H,18,19,21).
What are the key properties of 6-bromo-N-(5-propylpyrimidin-2-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;6-methoxy-N-pyrimidin-2-yl-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
6-bromo-N-(5-propylpyrimidin-2-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;6-methoxy-N-pyrimidin-2-yl-2,3,4,9-tetrahydro-1H-carbazol-1-amine has a molecular weight of 679.67 g/mol, XLogP of 8.62, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(5-propylpyrimidin-2-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;6-methoxy-N-pyrimidin-2-yl-2,3,4,9-tetrahydro-1H-carbazol-1-amine is sourced from PubChem (CID 158587306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).