[4-[6-(1H-indol-4-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone

C28H29N7O2S — CID 25256639

IUPAC[4-[6-(1H-indol-4-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCC(n3cnc4c(-c5cccc6[nH]ccc56)nc(N5CCOCC5)nc43)CC2)s1
InChIInChI=1S/C28H29N7O2S/c1-18-5-6-23(38-18)27(36)33-11-8-19(9-12-33)35-17-30-25-24(21-3-2-4-22-20(21)7-10-29-22)31-28(32-26(25)35)34-13-15-37-16-14-34/h2-7,10,17,19,29H,8-9,11-16H2,1H3
InChIKeyDHDRGLXYOJFQTR-UHFFFAOYSA-N
MW527.65 g/mol
LogP4.66
Rot. Bonds4

About [4-[6-(1H-indol-4-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone

[4-[6-(1H-indol-4-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 25256639) has the molecular formula C28H29N7O2S and a molecular weight of 527.65 g/mol. Its IUPAC name is [4-[6-(1H-indol-4-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[6-(1H-indol-4-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID25256639
Molecular FormulaC28H29N7O2S
Molecular Weight527.65 g/mol
Exact Mass527.21
IUPAC Name[4-[6-(1H-indol-4-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCC(n3cnc4c(-c5cccc6[nH]ccc56)nc(N5CCOCC5)nc43)CC2)s1
InChIInChI=1S/C28H29N7O2S/c1-18-5-6-23(38-18)27(36)33-11-8-19(9-12-33)35-17-30-25-24(21-3-2-4-22-20(21)7-10-29-22)31-28(32-26(25)35)34-13-15-37-16-14-34/h2-7,10,17,19,29H,8-9,11-16H2,1H3
InChIKeyDHDRGLXYOJFQTR-UHFFFAOYSA-N
XLogP4.66
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(1H-indol-4-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [4-[6-(1H-indol-4-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 25256639) is [4-[6-(1H-indol-4-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[6-(1H-indol-4-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-[6-(1H-indol-4-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2CCC(n3cnc4c(-c5cccc6[nH]ccc56)nc(N5CCOCC5)nc43)CC2)s1.
What is the InChIKey of [4-[6-(1H-indol-4-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is DHDRGLXYOJFQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2S/c1-18-5-6-23(38-18)27(36)33-11-8-19(9-12-33)35-17-30-25-24(21-3-2-4-22-20(21)7-10-29-22)31-28(32-26(25)35)34-13-15-37-16-14-34/h2-7,10,17,19,29H,8-9,11-16H2,1H3.
What are the key properties of [4-[6-(1H-indol-4-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
[4-[6-(1H-indol-4-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 527.65 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(1H-indol-4-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 25256639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).