[4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-(3,4,5-trimethylpiperazin-1-yl)methanone

C32H35N5O2 — CID 68758816

IUPAC[4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-(3,4,5-trimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(-c3cncc(-c4cc(-c5ccccn5)nc(C(C)(C)O)c4)c3)cc2)CC(C)N1C
InChIInChI=1S/C32H35N5O2/c1-21-19-37(20-22(2)36(21)5)31(38)24-11-9-23(10-12-24)26-14-27(18-33-17-26)25-15-29(28-8-6-7-13-34-28)35-30(16-25)32(3,4)39/h6-18,21-22,39H,19-20H2,1-5H3
InChIKeyQDGMGFGSFABHLL-UHFFFAOYSA-N
MW521.67 g/mol
LogP5.26
Rot. Bonds5

About [4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-(3,4,5-trimethylpiperazin-1-yl)methanone

[4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-(3,4,5-trimethylpiperazin-1-yl)methanone (PubChem CID 68758816) has the molecular formula C32H35N5O2 and a molecular weight of 521.67 g/mol. Its IUPAC name is [4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-(3,4,5-trimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-(3,4,5-trimethylpiperazin-1-yl)methanone
PubChem CID68758816
Molecular FormulaC32H35N5O2
Molecular Weight521.67 g/mol
Exact Mass521.28
IUPAC Name[4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-(3,4,5-trimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(-c3cncc(-c4cc(-c5ccccn5)nc(C(C)(C)O)c4)c3)cc2)CC(C)N1C
InChIInChI=1S/C32H35N5O2/c1-21-19-37(20-22(2)36(21)5)31(38)24-11-9-23(10-12-24)26-14-27(18-33-17-26)25-15-29(28-8-6-7-13-34-28)35-30(16-25)32(3,4)39/h6-18,21-22,39H,19-20H2,1-5H3
InChIKeyQDGMGFGSFABHLL-UHFFFAOYSA-N
XLogP5.26
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.67
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-(3,4,5-trimethylpiperazin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-(3,4,5-trimethylpiperazin-1-yl)methanone (CID 68758816) is [4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-(3,4,5-trimethylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-(3,4,5-trimethylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-(3,4,5-trimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2ccc(-c3cncc(-c4cc(-c5ccccn5)nc(C(C)(C)O)c4)c3)cc2)CC(C)N1C.
What is the InChIKey of [4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-(3,4,5-trimethylpiperazin-1-yl)methanone?
The InChIKey is QDGMGFGSFABHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O2/c1-21-19-37(20-22(2)36(21)5)31(38)24-11-9-23(10-12-24)26-14-27(18-33-17-26)25-15-29(28-8-6-7-13-34-28)35-30(16-25)32(3,4)39/h6-18,21-22,39H,19-20H2,1-5H3.
What are the key properties of [4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-(3,4,5-trimethylpiperazin-1-yl)methanone?
[4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-(3,4,5-trimethylpiperazin-1-yl)methanone has a molecular weight of 521.67 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(2-hydroxypropan-2-yl)-6-pyridin-2-yl-4-pyridinyl]-3-pyridinyl]phenyl]-(3,4,5-trimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 68758816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).