[4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C23H29N7O — CID 117079597

IUPAC[4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(C)n1cnc2c(NC3CC3)nc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C23H29N7O/c1-15(2)30-14-24-19-21(25-18-8-9-18)26-20(27-22(19)30)16-4-6-17(7-5-16)23(31)29-12-10-28(3)11-13-29/h4-7,14-15,18H,8-13H2,1-3H3,(H,25,26,27)
InChIKeySZHXJKQRNRDKDT-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.04
Rot. Bonds5

About [4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 117079597) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is [4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID117079597
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC Name[4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(C)n1cnc2c(NC3CC3)nc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C23H29N7O/c1-15(2)30-14-24-19-21(25-18-8-9-18)26-20(27-22(19)30)16-4-6-17(7-5-16)23(31)29-12-10-28(3)11-13-29/h4-7,14-15,18H,8-13H2,1-3H3,(H,25,26,27)
InChIKeySZHXJKQRNRDKDT-UHFFFAOYSA-N
XLogP3.04
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 117079597) is [4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CC(C)n1cnc2c(NC3CC3)nc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)nc21.
What is the InChIKey of [4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is SZHXJKQRNRDKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O/c1-15(2)30-14-24-19-21(25-18-8-9-18)26-20(27-22(19)30)16-4-6-17(7-5-16)23(31)29-12-10-28(3)11-13-29/h4-7,14-15,18H,8-13H2,1-3H3,(H,25,26,27).
What are the key properties of [4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 419.53 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 117079597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).