5-amino-N-tert-butyl-2-methylsulfanyl-4-[3-(3-pyridin-3-ylpropoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide

C26H29N5O2S2 — CID 91283155

IUPAC5-amino-N-tert-butyl-2-methylsulfanyl-4-[3-(3-pyridin-3-ylpropoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCSc1nc(-c2cccc(OCCCc3cccnc3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
InChIInChI=1S/C26H29N5O2S2/c1-26(2,3)31-23(32)22-20(27)19-21(29-25(34-4)30-24(19)35-22)17-10-5-11-18(14-17)33-13-7-9-16-8-6-12-28-15-16/h5-6,8,10-12,14-15H,7,9,13,27H2,1-4H3,(H,31,32)
InChIKeyBLAFZCBNEZMJTE-UHFFFAOYSA-N
MW507.69 g/mol
LogP5.60
Rot. Bonds8

About 5-amino-N-tert-butyl-2-methylsulfanyl-4-[3-(3-pyridin-3-ylpropoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide

5-amino-N-tert-butyl-2-methylsulfanyl-4-[3-(3-pyridin-3-ylpropoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 91283155) has the molecular formula C26H29N5O2S2 and a molecular weight of 507.69 g/mol. Its IUPAC name is 5-amino-N-tert-butyl-2-methylsulfanyl-4-[3-(3-pyridin-3-ylpropoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-tert-butyl-2-methylsulfanyl-4-[3-(3-pyridin-3-ylpropoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID91283155
Molecular FormulaC26H29N5O2S2
Molecular Weight507.69 g/mol
Exact Mass507.18
IUPAC Name5-amino-N-tert-butyl-2-methylsulfanyl-4-[3-(3-pyridin-3-ylpropoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCSc1nc(-c2cccc(OCCCc3cccnc3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
InChIInChI=1S/C26H29N5O2S2/c1-26(2,3)31-23(32)22-20(27)19-21(29-25(34-4)30-24(19)35-22)17-10-5-11-18(14-17)33-13-7-9-16-8-6-12-28-15-16/h5-6,8,10-12,14-15H,7,9,13,27H2,1-4H3,(H,31,32)
InChIKeyBLAFZCBNEZMJTE-UHFFFAOYSA-N
XLogP5.60
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.69
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-tert-butyl-2-methylsulfanyl-4-[3-(3-pyridin-3-ylpropoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-N-tert-butyl-2-methylsulfanyl-4-[3-(3-pyridin-3-ylpropoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 91283155) is 5-amino-N-tert-butyl-2-methylsulfanyl-4-[3-(3-pyridin-3-ylpropoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-N-tert-butyl-2-methylsulfanyl-4-[3-(3-pyridin-3-ylpropoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-N-tert-butyl-2-methylsulfanyl-4-[3-(3-pyridin-3-ylpropoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is CSc1nc(-c2cccc(OCCCc3cccnc3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1.
What is the InChIKey of 5-amino-N-tert-butyl-2-methylsulfanyl-4-[3-(3-pyridin-3-ylpropoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is BLAFZCBNEZMJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S2/c1-26(2,3)31-23(32)22-20(27)19-21(29-25(34-4)30-24(19)35-22)17-10-5-11-18(14-17)33-13-7-9-16-8-6-12-28-15-16/h5-6,8,10-12,14-15H,7,9,13,27H2,1-4H3,(H,31,32).
What are the key properties of 5-amino-N-tert-butyl-2-methylsulfanyl-4-[3-(3-pyridin-3-ylpropoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-N-tert-butyl-2-methylsulfanyl-4-[3-(3-pyridin-3-ylpropoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 507.69 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-tert-butyl-2-methylsulfanyl-4-[3-(3-pyridin-3-ylpropoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 91283155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).