7-benzyl-3-cyclohexyl-5,6-bis(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-imine

C33H34N4O2 — CID 138739569

IUPAC7-benzyl-3-cyclohexyl-5,6-bis(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-imine
SMILES[H]/N=c1/c2c(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)n(Cc3ccccc3)c2ncn1C1CCCCC1
InChIInChI=1S/C33H34N4O2/c1-38-27-17-13-24(14-18-27)29-30-32(34)37(26-11-7-4-8-12-26)22-35-33(30)36(21-23-9-5-3-6-10-23)31(29)25-15-19-28(39-2)20-16-25/h3,5-6,9-10,13-20,22,26,34H,4,7-8,11-12,21H2,1-2H3/b34-32-
InChIKeyLRKDHNSGVZRSIT-YJKCNMNRSA-N
MW518.66 g/mol
LogP7.22
Rot. Bonds7

About 7-benzyl-3-cyclohexyl-5,6-bis(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-imine

7-benzyl-3-cyclohexyl-5,6-bis(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-imine (PubChem CID 138739569) has the molecular formula C33H34N4O2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 7-benzyl-3-cyclohexyl-5,6-bis(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-imine.

Molecular Properties

Compound Name7-benzyl-3-cyclohexyl-5,6-bis(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-imine
PubChem CID138739569
Molecular FormulaC33H34N4O2
Molecular Weight518.66 g/mol
Exact Mass518.27
IUPAC Name7-benzyl-3-cyclohexyl-5,6-bis(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-imine
SMILES[H]/N=c1/c2c(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)n(Cc3ccccc3)c2ncn1C1CCCCC1
InChIInChI=1S/C33H34N4O2/c1-38-27-17-13-24(14-18-27)29-30-32(34)37(26-11-7-4-8-12-26)22-35-33(30)36(21-23-9-5-3-6-10-23)31(29)25-15-19-28(39-2)20-16-25/h3,5-6,9-10,13-20,22,26,34H,4,7-8,11-12,21H2,1-2H3/b34-32-
InChIKeyLRKDHNSGVZRSIT-YJKCNMNRSA-N
XLogP7.22
TPSA65.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-cyclohexyl-5,6-bis(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-imine?
The IUPAC name of 7-benzyl-3-cyclohexyl-5,6-bis(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-imine (CID 138739569) is 7-benzyl-3-cyclohexyl-5,6-bis(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-imine.
What is the SMILES notation for 7-benzyl-3-cyclohexyl-5,6-bis(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-imine?
The canonical SMILES for 7-benzyl-3-cyclohexyl-5,6-bis(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-imine is [H]/N=c1/c2c(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)n(Cc3ccccc3)c2ncn1C1CCCCC1.
What is the InChIKey of 7-benzyl-3-cyclohexyl-5,6-bis(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-imine?
The InChIKey is LRKDHNSGVZRSIT-YJKCNMNRSA-N. The full InChI is InChI=1S/C33H34N4O2/c1-38-27-17-13-24(14-18-27)29-30-32(34)37(26-11-7-4-8-12-26)22-35-33(30)36(21-23-9-5-3-6-10-23)31(29)25-15-19-28(39-2)20-16-25/h3,5-6,9-10,13-20,22,26,34H,4,7-8,11-12,21H2,1-2H3/b34-32-.
What are the key properties of 7-benzyl-3-cyclohexyl-5,6-bis(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-imine?
7-benzyl-3-cyclohexyl-5,6-bis(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-imine has a molecular weight of 518.66 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-cyclohexyl-5,6-bis(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-imine is sourced from PubChem (CID 138739569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).