[3-(2-tert-butylpyrimidin-4-yl)-6-chloro-1-methylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone

C27H32ClN7O — CID 123435188

IUPAC[3-(2-tert-butylpyrimidin-4-yl)-6-chloro-1-methylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone
SMILESCn1ccc(CN2CCN(C(=O)c3cc4c(-c5ccnc(C(C)(C)C)n5)cn(C)c4cc3Cl)CC2)n1
InChIInChI=1S/C27H32ClN7O/c1-27(2,3)26-29-8-6-23(30-26)21-17-32(4)24-15-22(28)20(14-19(21)24)25(36)35-12-10-34(11-13-35)16-18-7-9-33(5)31-18/h6-9,14-15,17H,10-13,16H2,1-5H3
InChIKeyPUOALHPGHFDKAA-UHFFFAOYSA-N
MW506.05 g/mol
LogP4.28
Rot. Bonds4

About [3-(2-tert-butylpyrimidin-4-yl)-6-chloro-1-methylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone

[3-(2-tert-butylpyrimidin-4-yl)-6-chloro-1-methylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone (PubChem CID 123435188) has the molecular formula C27H32ClN7O and a molecular weight of 506.05 g/mol. Its IUPAC name is [3-(2-tert-butylpyrimidin-4-yl)-6-chloro-1-methylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-tert-butylpyrimidin-4-yl)-6-chloro-1-methylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone
PubChem CID123435188
Molecular FormulaC27H32ClN7O
Molecular Weight506.05 g/mol
Exact Mass505.24
IUPAC Name[3-(2-tert-butylpyrimidin-4-yl)-6-chloro-1-methylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone
SMILESCn1ccc(CN2CCN(C(=O)c3cc4c(-c5ccnc(C(C)(C)C)n5)cn(C)c4cc3Cl)CC2)n1
InChIInChI=1S/C27H32ClN7O/c1-27(2,3)26-29-8-6-23(30-26)21-17-32(4)24-15-22(28)20(14-19(21)24)25(36)35-12-10-34(11-13-35)16-18-7-9-33(5)31-18/h6-9,14-15,17H,10-13,16H2,1-5H3
InChIKeyPUOALHPGHFDKAA-UHFFFAOYSA-N
XLogP4.28
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.05
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(2-tert-butylpyrimidin-4-yl)-6-chloro-1-methylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-(2-tert-butylpyrimidin-4-yl)-6-chloro-1-methylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone (CID 123435188) is [3-(2-tert-butylpyrimidin-4-yl)-6-chloro-1-methylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-(2-tert-butylpyrimidin-4-yl)-6-chloro-1-methylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-(2-tert-butylpyrimidin-4-yl)-6-chloro-1-methylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone is Cn1ccc(CN2CCN(C(=O)c3cc4c(-c5ccnc(C(C)(C)C)n5)cn(C)c4cc3Cl)CC2)n1.
What is the InChIKey of [3-(2-tert-butylpyrimidin-4-yl)-6-chloro-1-methylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is PUOALHPGHFDKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O/c1-27(2,3)26-29-8-6-23(30-26)21-17-32(4)24-15-22(28)20(14-19(21)24)25(36)35-12-10-34(11-13-35)16-18-7-9-33(5)31-18/h6-9,14-15,17H,10-13,16H2,1-5H3.
What are the key properties of [3-(2-tert-butylpyrimidin-4-yl)-6-chloro-1-methylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone?
[3-(2-tert-butylpyrimidin-4-yl)-6-chloro-1-methylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 506.05 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-tert-butylpyrimidin-4-yl)-6-chloro-1-methylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 123435188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).