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

C28H34N6O2S — CID 25261538

IUPACN-tert-butyl-3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCc1cc(-c2nc(Nc3ccc(OCCN4CCCC4)cc3)nc3[nH]ccc23)sc1C(=O)NC(C)(C)C
InChIInChI=1S/C28H34N6O2S/c1-18-17-22(37-24(18)26(35)33-28(2,3)4)23-21-11-12-29-25(21)32-27(31-23)30-19-7-9-20(10-8-19)36-16-15-34-13-5-6-14-34/h7-12,17H,5-6,13-16H2,1-4H3,(H,33,35)(H2,29,30,31,32)
InChIKeySQGHWOGCZFENTO-UHFFFAOYSA-N
MW518.69 g/mol
LogP5.74
Rot. Bonds8

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

N-tert-butyl-3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 25261538) has the molecular formula C28H34N6O2S and a molecular weight of 518.69 g/mol. Its IUPAC name is N-tert-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 NameN-tert-butyl-3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID25261538
Molecular FormulaC28H34N6O2S
Molecular Weight518.69 g/mol
Exact Mass518.25
IUPAC NameN-tert-butyl-3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCc1cc(-c2nc(Nc3ccc(OCCN4CCCC4)cc3)nc3[nH]ccc23)sc1C(=O)NC(C)(C)C
InChIInChI=1S/C28H34N6O2S/c1-18-17-22(37-24(18)26(35)33-28(2,3)4)23-21-11-12-29-25(21)32-27(31-23)30-19-7-9-20(10-8-19)36-16-15-34-13-5-6-14-34/h7-12,17H,5-6,13-16H2,1-4H3,(H,33,35)(H2,29,30,31,32)
InChIKeySQGHWOGCZFENTO-UHFFFAOYSA-N
XLogP5.74
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-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 N-tert-butyl-3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carboxamide (CID 25261538) is N-tert-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 N-tert-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 N-tert-butyl-3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carboxamide is Cc1cc(-c2nc(Nc3ccc(OCCN4CCCC4)cc3)nc3[nH]ccc23)sc1C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-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 SQGHWOGCZFENTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2S/c1-18-17-22(37-24(18)26(35)33-28(2,3)4)23-21-11-12-29-25(21)32-27(31-23)30-19-7-9-20(10-8-19)36-16-15-34-13-5-6-14-34/h7-12,17H,5-6,13-16H2,1-4H3,(H,33,35)(H2,29,30,31,32).
What are the key properties of N-tert-butyl-3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carboxamide?
N-tert-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 5.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-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 25261538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).