3-[3-(2-aminoethyl)-1-butylindol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one

C27H36N6O3S — CID 70646037

IUPAC3-[3-(2-aminoethyl)-1-butylindol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCCCCn1cc(CCN)c2ccc(-n3cc4cc(CCS(=O)(=O)C5CCNCC5)[nH]c4nc3=O)cc21
InChIInChI=1S/C27H36N6O3S/c1-2-3-13-32-17-19(6-10-28)24-5-4-22(16-25(24)32)33-18-20-15-21(30-26(20)31-27(33)34)9-14-37(35,36)23-7-11-29-12-8-23/h4-5,15-18,23,29H,2-3,6-14,28H2,1H3,(H,30,31,34)
InChIKeyPVKIKYJTPVMXEC-UHFFFAOYSA-N
MW524.69 g/mol
LogP2.68
Rot. Bonds10

About 3-[3-(2-aminoethyl)-1-butylindol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one

3-[3-(2-aminoethyl)-1-butylindol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 70646037) has the molecular formula C27H36N6O3S and a molecular weight of 524.69 g/mol. Its IUPAC name is 3-[3-(2-aminoethyl)-1-butylindol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[3-(2-aminoethyl)-1-butylindol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID70646037
Molecular FormulaC27H36N6O3S
Molecular Weight524.69 g/mol
Exact Mass524.26
IUPAC Name3-[3-(2-aminoethyl)-1-butylindol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCCCCn1cc(CCN)c2ccc(-n3cc4cc(CCS(=O)(=O)C5CCNCC5)[nH]c4nc3=O)cc21
InChIInChI=1S/C27H36N6O3S/c1-2-3-13-32-17-19(6-10-28)24-5-4-22(16-25(24)32)33-18-20-15-21(30-26(20)31-27(33)34)9-14-37(35,36)23-7-11-29-12-8-23/h4-5,15-18,23,29H,2-3,6-14,28H2,1H3,(H,30,31,34)
InChIKeyPVKIKYJTPVMXEC-UHFFFAOYSA-N
XLogP2.68
TPSA127.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.69
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-aminoethyl)-1-butylindol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[3-(2-aminoethyl)-1-butylindol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 70646037) is 3-[3-(2-aminoethyl)-1-butylindol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[3-(2-aminoethyl)-1-butylindol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[3-(2-aminoethyl)-1-butylindol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one is CCCCn1cc(CCN)c2ccc(-n3cc4cc(CCS(=O)(=O)C5CCNCC5)[nH]c4nc3=O)cc21.
What is the InChIKey of 3-[3-(2-aminoethyl)-1-butylindol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is PVKIKYJTPVMXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3S/c1-2-3-13-32-17-19(6-10-28)24-5-4-22(16-25(24)32)33-18-20-15-21(30-26(20)31-27(33)34)9-14-37(35,36)23-7-11-29-12-8-23/h4-5,15-18,23,29H,2-3,6-14,28H2,1H3,(H,30,31,34).
What are the key properties of 3-[3-(2-aminoethyl)-1-butylindol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?
3-[3-(2-aminoethyl)-1-butylindol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 524.69 g/mol, XLogP of 2.68, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-aminoethyl)-1-butylindol-6-yl]-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 70646037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).