4-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]thiane-4-carboxamide

C24H27N7O4S2 — CID 155733875

IUPAC4-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]thiane-4-carboxamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C3(c4ccnc(NS(=O)(=O)C5CC5)n4)CCSCC3)nc2)n1
InChIInChI=1S/C24H27N7O4S2/c1-2-35-21-15-25-14-18(28-21)16-3-6-20(27-13-16)30-22(32)24(8-11-36-12-9-24)19-7-10-26-23(29-19)31-37(33,34)17-4-5-17/h3,6-7,10,13-15,17H,2,4-5,8-9,11-12H2,1H3,(H,26,29,31)(H,27,30,32)
InChIKeyBQUGEQOPONDMKU-UHFFFAOYSA-N
MW541.66 g/mol
LogP3.03
Rot. Bonds9

About 4-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]thiane-4-carboxamide

4-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]thiane-4-carboxamide (PubChem CID 155733875) has the molecular formula C24H27N7O4S2 and a molecular weight of 541.66 g/mol. Its IUPAC name is 4-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]thiane-4-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]thiane-4-carboxamide
PubChem CID155733875
Molecular FormulaC24H27N7O4S2
Molecular Weight541.66 g/mol
Exact Mass541.16
IUPAC Name4-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]thiane-4-carboxamide
SMILESCCOc1cncc(-c2ccc(NC(=O)C3(c4ccnc(NS(=O)(=O)C5CC5)n4)CCSCC3)nc2)n1
InChIInChI=1S/C24H27N7O4S2/c1-2-35-21-15-25-14-18(28-21)16-3-6-20(27-13-16)30-22(32)24(8-11-36-12-9-24)19-7-10-26-23(29-19)31-37(33,34)17-4-5-17/h3,6-7,10,13-15,17H,2,4-5,8-9,11-12H2,1H3,(H,26,29,31)(H,27,30,32)
InChIKeyBQUGEQOPONDMKU-UHFFFAOYSA-N
XLogP3.03
TPSA148.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.66
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]thiane-4-carboxamide?
The IUPAC name of 4-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]thiane-4-carboxamide (CID 155733875) is 4-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]thiane-4-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]thiane-4-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]thiane-4-carboxamide is CCOc1cncc(-c2ccc(NC(=O)C3(c4ccnc(NS(=O)(=O)C5CC5)n4)CCSCC3)nc2)n1.
What is the InChIKey of 4-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]thiane-4-carboxamide?
The InChIKey is BQUGEQOPONDMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O4S2/c1-2-35-21-15-25-14-18(28-21)16-3-6-20(27-13-16)30-22(32)24(8-11-36-12-9-24)19-7-10-26-23(29-19)31-37(33,34)17-4-5-17/h3,6-7,10,13-15,17H,2,4-5,8-9,11-12H2,1H3,(H,26,29,31)(H,27,30,32).
What are the key properties of 4-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]thiane-4-carboxamide?
4-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]thiane-4-carboxamide has a molecular weight of 541.66 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]thiane-4-carboxamide is sourced from PubChem (CID 155733875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).