4-butyl-3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carboxamide

C28H34N6O2S — CID 68859839

IUPAC4-butyl-3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCCCCc1c(-c2nc(Nc3ccc(OCCN4CCCC4)cc3)nc3[nH]ccc23)sc(C(N)=O)c1C
InChIInChI=1S/C28H34N6O2S/c1-3-4-7-21-18(2)24(26(29)35)37-25(21)23-22-12-13-30-27(22)33-28(32-23)31-19-8-10-20(11-9-19)36-17-16-34-14-5-6-15-34/h8-13H,3-7,14-17H2,1-2H3,(H2,29,35)(H2,30,31,32,33)
InChIKeyIHXBLBFXYUQEHE-UHFFFAOYSA-N
MW518.69 g/mol
LogP5.65
Rot. Bonds11

About 4-butyl-3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carboxamide

4-butyl-3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 68859839) has the molecular formula C28H34N6O2S and a molecular weight of 518.69 g/mol. Its IUPAC name is 4-butyl-3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-butyl-3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID68859839
Molecular FormulaC28H34N6O2S
Molecular Weight518.69 g/mol
Exact Mass518.25
IUPAC Name4-butyl-3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCCCCc1c(-c2nc(Nc3ccc(OCCN4CCCC4)cc3)nc3[nH]ccc23)sc(C(N)=O)c1C
InChIInChI=1S/C28H34N6O2S/c1-3-4-7-21-18(2)24(26(29)35)37-25(21)23-22-12-13-30-27(22)33-28(32-23)31-19-8-10-20(11-9-19)36-17-16-34-14-5-6-15-34/h8-13H,3-7,14-17H2,1-2H3,(H2,29,35)(H2,30,31,32,33)
InChIKeyIHXBLBFXYUQEHE-UHFFFAOYSA-N
XLogP5.65
TPSA109.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of 4-butyl-3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carboxamide (CID 68859839) is 4-butyl-3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 4-butyl-3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 4-butyl-3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carboxamide is CCCCc1c(-c2nc(Nc3ccc(OCCN4CCCC4)cc3)nc3[nH]ccc23)sc(C(N)=O)c1C.
What is the InChIKey of 4-butyl-3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is IHXBLBFXYUQEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2S/c1-3-4-7-21-18(2)24(26(29)35)37-25(21)23-22-12-13-30-27(22)33-28(32-23)31-19-8-10-20(11-9-19)36-17-16-34-14-5-6-15-34/h8-13H,3-7,14-17H2,1-2H3,(H2,29,35)(H2,30,31,32,33).
What are the key properties of 4-butyl-3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carboxamide?
4-butyl-3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 518.69 g/mol, XLogP of 5.65, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 68859839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).