N-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-4-(4-ethylpiperazin-1-yl)-6-phenylpyrimidin-2-amine

C39H35Br2N7 — CID 155816471

IUPACN-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-4-(4-ethylpiperazin-1-yl)-6-phenylpyrimidin-2-amine
SMILESCCN1CCN(c2cc(-c3ccccc3)nc(Nc3ccc(C(c4c[nH]c5ccc(Br)cc45)c4c[nH]c5ccc(Br)cc45)cc3)n2)CC1
InChIInChI=1S/C39H35Br2N7/c1-2-47-16-18-48(19-17-47)37-22-36(25-6-4-3-5-7-25)45-39(46-37)44-29-12-8-26(9-13-29)38(32-23-42-34-14-10-27(40)20-30(32)34)33-24-43-35-15-11-28(41)21-31(33)35/h3-15,20-24,38,42-43H,2,16-19H2,1H3,(H,44,45,46)
InChIKeyRXOOCUGRPDXHJM-UHFFFAOYSA-N
MW761.57 g/mol
LogP9.70
Rot. Bonds8

About N-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-4-(4-ethylpiperazin-1-yl)-6-phenylpyrimidin-2-amine

N-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-4-(4-ethylpiperazin-1-yl)-6-phenylpyrimidin-2-amine (PubChem CID 155816471) has the molecular formula C39H35Br2N7 and a molecular weight of 761.57 g/mol. Its IUPAC name is N-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-4-(4-ethylpiperazin-1-yl)-6-phenylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-4-(4-ethylpiperazin-1-yl)-6-phenylpyrimidin-2-amine
PubChem CID155816471
Molecular FormulaC39H35Br2N7
Molecular Weight761.57 g/mol
Exact Mass759.13
IUPAC NameN-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-4-(4-ethylpiperazin-1-yl)-6-phenylpyrimidin-2-amine
SMILESCCN1CCN(c2cc(-c3ccccc3)nc(Nc3ccc(C(c4c[nH]c5ccc(Br)cc45)c4c[nH]c5ccc(Br)cc45)cc3)n2)CC1
InChIInChI=1S/C39H35Br2N7/c1-2-47-16-18-48(19-17-47)37-22-36(25-6-4-3-5-7-25)45-39(46-37)44-29-12-8-26(9-13-29)38(32-23-42-34-14-10-27(40)20-30(32)34)33-24-43-35-15-11-28(41)21-31(33)35/h3-15,20-24,38,42-43H,2,16-19H2,1H3,(H,44,45,46)
InChIKeyRXOOCUGRPDXHJM-UHFFFAOYSA-N
XLogP9.70
TPSA75.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.57
LogP ≤ 59.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-4-(4-ethylpiperazin-1-yl)-6-phenylpyrimidin-2-amine?
The IUPAC name of N-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-4-(4-ethylpiperazin-1-yl)-6-phenylpyrimidin-2-amine (CID 155816471) is N-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-4-(4-ethylpiperazin-1-yl)-6-phenylpyrimidin-2-amine.
What is the SMILES notation for N-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-4-(4-ethylpiperazin-1-yl)-6-phenylpyrimidin-2-amine?
The canonical SMILES for N-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-4-(4-ethylpiperazin-1-yl)-6-phenylpyrimidin-2-amine is CCN1CCN(c2cc(-c3ccccc3)nc(Nc3ccc(C(c4c[nH]c5ccc(Br)cc45)c4c[nH]c5ccc(Br)cc45)cc3)n2)CC1.
What is the InChIKey of N-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-4-(4-ethylpiperazin-1-yl)-6-phenylpyrimidin-2-amine?
The InChIKey is RXOOCUGRPDXHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35Br2N7/c1-2-47-16-18-48(19-17-47)37-22-36(25-6-4-3-5-7-25)45-39(46-37)44-29-12-8-26(9-13-29)38(32-23-42-34-14-10-27(40)20-30(32)34)33-24-43-35-15-11-28(41)21-31(33)35/h3-15,20-24,38,42-43H,2,16-19H2,1H3,(H,44,45,46).
What are the key properties of N-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-4-(4-ethylpiperazin-1-yl)-6-phenylpyrimidin-2-amine?
N-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-4-(4-ethylpiperazin-1-yl)-6-phenylpyrimidin-2-amine has a molecular weight of 761.57 g/mol, XLogP of 9.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis(5-bromo-1H-indol-3-yl)methyl]phenyl]-4-(4-ethylpiperazin-1-yl)-6-phenylpyrimidin-2-amine is sourced from PubChem (CID 155816471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).