7-[(4-bromophenyl)methyl]-5-phenyl-3-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-4-imine

C32H33BrN6 — CID 46926608

IUPAC7-[(4-bromophenyl)methyl]-5-phenyl-3-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-4-imine
SMILES[H]/N=c1/c2c(-c3ccccc3)cn(Cc3ccc(Br)cc3)c2ncn1CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C32H33BrN6/c33-27-14-12-25(13-15-27)22-39-23-29(26-8-3-1-4-9-26)30-31(34)38(24-35-32(30)39)17-7-16-36-18-20-37(21-19-36)28-10-5-2-6-11-28/h1-6,8-15,23-24,34H,7,16-22H2/b34-31-
InChIKeyQRENGZGYVDZYPV-NMSHJFGGSA-N
MW581.56 g/mol
LogP6.01
Rot. Bonds8

About 7-[(4-bromophenyl)methyl]-5-phenyl-3-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-4-imine

7-[(4-bromophenyl)methyl]-5-phenyl-3-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-4-imine (PubChem CID 46926608) has the molecular formula C32H33BrN6 and a molecular weight of 581.56 g/mol. Its IUPAC name is 7-[(4-bromophenyl)methyl]-5-phenyl-3-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-4-imine.

Molecular Properties

Compound Name7-[(4-bromophenyl)methyl]-5-phenyl-3-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-4-imine
PubChem CID46926608
Molecular FormulaC32H33BrN6
Molecular Weight581.56 g/mol
Exact Mass580.20
IUPAC Name7-[(4-bromophenyl)methyl]-5-phenyl-3-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-4-imine
SMILES[H]/N=c1/c2c(-c3ccccc3)cn(Cc3ccc(Br)cc3)c2ncn1CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C32H33BrN6/c33-27-14-12-25(13-15-27)22-39-23-29(26-8-3-1-4-9-26)30-31(34)38(24-35-32(30)39)17-7-16-36-18-20-37(21-19-36)28-10-5-2-6-11-28/h1-6,8-15,23-24,34H,7,16-22H2/b34-31-
InChIKeyQRENGZGYVDZYPV-NMSHJFGGSA-N
XLogP6.01
TPSA53.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.56
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromophenyl)methyl]-5-phenyl-3-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-4-imine?
The IUPAC name of 7-[(4-bromophenyl)methyl]-5-phenyl-3-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-4-imine (CID 46926608) is 7-[(4-bromophenyl)methyl]-5-phenyl-3-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-4-imine.
What is the SMILES notation for 7-[(4-bromophenyl)methyl]-5-phenyl-3-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-4-imine?
The canonical SMILES for 7-[(4-bromophenyl)methyl]-5-phenyl-3-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-4-imine is [H]/N=c1/c2c(-c3ccccc3)cn(Cc3ccc(Br)cc3)c2ncn1CCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 7-[(4-bromophenyl)methyl]-5-phenyl-3-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-4-imine?
The InChIKey is QRENGZGYVDZYPV-NMSHJFGGSA-N. The full InChI is InChI=1S/C32H33BrN6/c33-27-14-12-25(13-15-27)22-39-23-29(26-8-3-1-4-9-26)30-31(34)38(24-35-32(30)39)17-7-16-36-18-20-37(21-19-36)28-10-5-2-6-11-28/h1-6,8-15,23-24,34H,7,16-22H2/b34-31-.
What are the key properties of 7-[(4-bromophenyl)methyl]-5-phenyl-3-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-4-imine?
7-[(4-bromophenyl)methyl]-5-phenyl-3-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-4-imine has a molecular weight of 581.56 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromophenyl)methyl]-5-phenyl-3-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolo[2,3-d]pyrimidin-4-imine is sourced from PubChem (CID 46926608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).