2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-7-(3-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-6-carboxamide

C29H33N5O3S2 — CID 71747913

IUPAC2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-7-(3-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-6-carboxamide
SMILESCC(C)Oc1cc(C2CCN(C)CC2)ccc1Nc1ncc2sc(C(N)=O)c(-c3cccc(S(C)=O)c3)c2n1
InChIInChI=1S/C29H33N5O3S2/c1-17(2)37-23-15-19(18-10-12-34(3)13-11-18)8-9-22(23)32-29-31-16-24-26(33-29)25(27(38-24)28(30)35)20-6-5-7-21(14-20)39(4)36/h5-9,14-18H,10-13H2,1-4H3,(H2,30,35)(H,31,32,33)
InChIKeyOJCRZOUELMNLPJ-UHFFFAOYSA-N
MW563.75 g/mol
LogP5.53
Rot. Bonds8

About 2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-7-(3-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-6-carboxamide

2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-7-(3-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-6-carboxamide (PubChem CID 71747913) has the molecular formula C29H33N5O3S2 and a molecular weight of 563.75 g/mol. Its IUPAC name is 2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-7-(3-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-7-(3-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-6-carboxamide
PubChem CID71747913
Molecular FormulaC29H33N5O3S2
Molecular Weight563.75 g/mol
Exact Mass563.20
IUPAC Name2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-7-(3-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-6-carboxamide
SMILESCC(C)Oc1cc(C2CCN(C)CC2)ccc1Nc1ncc2sc(C(N)=O)c(-c3cccc(S(C)=O)c3)c2n1
InChIInChI=1S/C29H33N5O3S2/c1-17(2)37-23-15-19(18-10-12-34(3)13-11-18)8-9-22(23)32-29-31-16-24-26(33-29)25(27(38-24)28(30)35)20-6-5-7-21(14-20)39(4)36/h5-9,14-18H,10-13H2,1-4H3,(H2,30,35)(H,31,32,33)
InChIKeyOJCRZOUELMNLPJ-UHFFFAOYSA-N
XLogP5.53
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.75
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-7-(1H-pyrazol-4-yl)thieno[3,2-d]pyrimidine-6-carboxamide
CID 71746494
7-(2-methoxy-5-methyl-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide
CID 71747196
7-(2-methoxyphenyl)-2-[2-propan-2-yloxy-4-(3,4,5-trimethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidine-6-carboxamide
CID 71746121
2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-7-thiophen-2-ylthieno[3,2-d]pyrimidine-6-carboxamide
CID 71747028
tert-butyl 4-[4-[[7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;7-(2-methoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)thieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 161093133
1-methyl-8-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 68668310
2-[(3-piperidin-4-yl-1-propan-2-ylpyrazol-5-yl)amino]-7-[2-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-6-carboxamide;hydrochloride
CID 86698046
5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine
CID 170310045
9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-7-methylpurin-8-one
CID 67159329
4-N-(4-chloro-3,5-dimethoxyphenyl)-2-N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine
CID 129046539
tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 122648795
7-amino-2-[4-(1-cyclopropylpiperidin-4-yl)-2-methoxyanilino]-8-(2-hydroxy-2-methylpropyl)-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;hydrochloride
CID 70926394

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-7-(3-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-7-(3-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-6-carboxamide (CID 71747913) is 2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-7-(3-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-7-(3-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-7-(3-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-6-carboxamide is CC(C)Oc1cc(C2CCN(C)CC2)ccc1Nc1ncc2sc(C(N)=O)c(-c3cccc(S(C)=O)c3)c2n1.
What is the InChIKey of 2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-7-(3-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-6-carboxamide?
The InChIKey is OJCRZOUELMNLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3S2/c1-17(2)37-23-15-19(18-10-12-34(3)13-11-18)8-9-22(23)32-29-31-16-24-26(33-29)25(27(38-24)28(30)35)20-6-5-7-21(14-20)39(4)36/h5-9,14-18H,10-13H2,1-4H3,(H2,30,35)(H,31,32,33).
What are the key properties of 2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-7-(3-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-6-carboxamide?
2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-7-(3-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-6-carboxamide has a molecular weight of 563.75 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-7-(3-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 71747913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).