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

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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).