4-(6-bromo-1-phenylindol-3-yl)-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine

C26H28BrN5 — CID 163581125

IUPAC4-(6-bromo-1-phenylindol-3-yl)-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine
SMILESCc1cnc(N[C@H]2CCC(C)(C)NC2)nc1-c1cn(-c2ccccc2)c2cc(Br)ccc12
InChIInChI=1S/C26H28BrN5/c1-17-14-28-25(30-19-11-12-26(2,3)29-15-19)31-24(17)22-16-32(20-7-5-4-6-8-20)23-13-18(27)9-10-21(22)23/h4-10,13-14,16,19,29H,11-12,15H2,1-3H3,(H,28,30,31)/t19-/m0/s1
InChIKeyUUEHVKQWPFDKEY-IBGZPJMESA-N
MW490.45 g/mol
LogP6.10
Rot. Bonds4

About 4-(6-bromo-1-phenylindol-3-yl)-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine

4-(6-bromo-1-phenylindol-3-yl)-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine (PubChem CID 163581125) has the molecular formula C26H28BrN5 and a molecular weight of 490.45 g/mol. Its IUPAC name is 4-(6-bromo-1-phenylindol-3-yl)-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(6-bromo-1-phenylindol-3-yl)-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine
PubChem CID163581125
Molecular FormulaC26H28BrN5
Molecular Weight490.45 g/mol
Exact Mass489.15
IUPAC Name4-(6-bromo-1-phenylindol-3-yl)-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine
SMILESCc1cnc(N[C@H]2CCC(C)(C)NC2)nc1-c1cn(-c2ccccc2)c2cc(Br)ccc12
InChIInChI=1S/C26H28BrN5/c1-17-14-28-25(30-19-11-12-26(2,3)29-15-19)31-24(17)22-16-32(20-7-5-4-6-8-20)23-13-18(27)9-10-21(22)23/h4-10,13-14,16,19,29H,11-12,15H2,1-3H3,(H,28,30,31)/t19-/m0/s1
InChIKeyUUEHVKQWPFDKEY-IBGZPJMESA-N
XLogP6.10
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.45
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(6-bromo-1-phenylindol-3-yl)-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine with MolForge

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Related Compounds

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CID 401171
Meridianin C
CID 10017019
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CID 10044516
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Pyrido[4,3-d]pyrimidine deriv. 3y
CID 5328319
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CID 5328385
N-(3-bromophenyl)-5-methyl-5H-pyrimido[5,4-b]indol-4-amine
CID 5328386
N-(3-bromophenyl)-9H-pyrimido[4,5-b]indol-4-amine
CID 5328392
N-(3-bromophenyl)-9-methyl-9H-pyrimido[4,5-b]indol-4-amine
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4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 155352269

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1-phenylindol-3-yl)-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine?
The IUPAC name of 4-(6-bromo-1-phenylindol-3-yl)-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine (CID 163581125) is 4-(6-bromo-1-phenylindol-3-yl)-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(6-bromo-1-phenylindol-3-yl)-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine?
The canonical SMILES for 4-(6-bromo-1-phenylindol-3-yl)-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine is Cc1cnc(N[C@H]2CCC(C)(C)NC2)nc1-c1cn(-c2ccccc2)c2cc(Br)ccc12.
What is the InChIKey of 4-(6-bromo-1-phenylindol-3-yl)-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine?
The InChIKey is UUEHVKQWPFDKEY-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28BrN5/c1-17-14-28-25(30-19-11-12-26(2,3)29-15-19)31-24(17)22-16-32(20-7-5-4-6-8-20)23-13-18(27)9-10-21(22)23/h4-10,13-14,16,19,29H,11-12,15H2,1-3H3,(H,28,30,31)/t19-/m0/s1.
What are the key properties of 4-(6-bromo-1-phenylindol-3-yl)-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine?
4-(6-bromo-1-phenylindol-3-yl)-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine has a molecular weight of 490.45 g/mol, XLogP of 6.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-1-phenylindol-3-yl)-N-[(3S)-6,6-dimethylpiperidin-3-yl]-5-methylpyrimidin-2-amine is sourced from PubChem (CID 163581125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).