N,N-dibutyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

C27H31ClN4 — CID 4630144

IUPACN,N-dibutyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCCCN(CCCC)c1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1
InChIInChI=1S/C27H31ClN4/c1-4-6-15-31(16-7-5-2)26-25-23(21-11-9-8-10-12-21)18-32(27(25)30-19-29-26)22-14-13-20(3)24(28)17-22/h8-14,17-19H,4-7,15-16H2,1-3H3
InChIKeyGNHBOSIJXVNEGT-UHFFFAOYSA-N
MW447.03 g/mol
LogP7.46
Rot. Bonds9

About N,N-dibutyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine

N,N-dibutyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 4630144) has the molecular formula C27H31ClN4 and a molecular weight of 447.03 g/mol. Its IUPAC name is N,N-dibutyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN,N-dibutyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID4630144
Molecular FormulaC27H31ClN4
Molecular Weight447.03 g/mol
Exact Mass446.22
IUPAC NameN,N-dibutyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCCCN(CCCC)c1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1
InChIInChI=1S/C27H31ClN4/c1-4-6-15-31(16-7-5-2)26-25-23(21-11-9-8-10-12-21)18-32(27(25)30-19-29-26)22-14-13-20(3)24(28)17-22/h8-14,17-19H,4-7,15-16H2,1-3H3
InChIKeyGNHBOSIJXVNEGT-UHFFFAOYSA-N
XLogP7.46
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.03
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N,N-dibutyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 4630144) is N,N-dibutyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N,N-dibutyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N,N-dibutyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is CCCCN(CCCC)c1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1.
What is the InChIKey of N,N-dibutyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is GNHBOSIJXVNEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4/c1-4-6-15-31(16-7-5-2)26-25-23(21-11-9-8-10-12-21)18-32(27(25)30-19-29-26)22-14-13-20(3)24(28)17-22/h8-14,17-19H,4-7,15-16H2,1-3H3.
What are the key properties of N,N-dibutyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine?
N,N-dibutyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 447.03 g/mol, XLogP of 7.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4630144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).