4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide

C27H33N9O2 — CID 54759659

IUPAC4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide
SMILESCOc1cc(C(=O)NN2CCN(C)CC2)ccc1Nc1ncc2nc(Nc3ccccc3)n(C(C)C)c2n1
InChIInChI=1S/C27H33N9O2/c1-18(2)36-24-22(31-27(36)29-20-8-6-5-7-9-20)17-28-26(32-24)30-21-11-10-19(16-23(21)38-4)25(37)33-35-14-12-34(3)13-15-35/h5-11,16-18H,12-15H2,1-4H3,(H,29,31)(H,33,37)(H,28,30,32)
InChIKeyRCODRVRIPGNRTG-UHFFFAOYSA-N
MW515.62 g/mol
LogP3.80
Rot. Bonds8

About 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide

4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide (PubChem CID 54759659) has the molecular formula C27H33N9O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide
PubChem CID54759659
Molecular FormulaC27H33N9O2
Molecular Weight515.62 g/mol
Exact Mass515.28
IUPAC Name4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide
SMILESCOc1cc(C(=O)NN2CCN(C)CC2)ccc1Nc1ncc2nc(Nc3ccccc3)n(C(C)C)c2n1
InChIInChI=1S/C27H33N9O2/c1-18(2)36-24-22(31-27(36)29-20-8-6-5-7-9-20)17-28-26(32-24)30-21-11-10-19(16-23(21)38-4)25(37)33-35-14-12-34(3)13-15-35/h5-11,16-18H,12-15H2,1-4H3,(H,29,31)(H,33,37)(H,28,30,32)
InChIKeyRCODRVRIPGNRTG-UHFFFAOYSA-N
XLogP3.80
TPSA112.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide (CID 54759659) is 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide is COc1cc(C(=O)NN2CCN(C)CC2)ccc1Nc1ncc2nc(Nc3ccccc3)n(C(C)C)c2n1.
What is the InChIKey of 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is RCODRVRIPGNRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O2/c1-18(2)36-24-22(31-27(36)29-20-8-6-5-7-9-20)17-28-26(32-24)30-21-11-10-19(16-23(21)38-4)25(37)33-35-14-12-34(3)13-15-35/h5-11,16-18H,12-15H2,1-4H3,(H,29,31)(H,33,37)(H,28,30,32).
What are the key properties of 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide?
4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 515.62 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 54759659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).