2-methyl-N-[5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-N-methylsulfonylpropanamide

C29H39N7O5S2 — CID 122428364

IUPAC2-methyl-N-[5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-N-methylsulfonylpropanamide
SMILESCC(C)C(=O)N1CCN(Cc2csc3c(-c4cncc(N(C(=O)C(C)C)S(C)(=O)=O)c4)nc(N4CCOCC4)nc23)CC1
InChIInChI=1S/C29H39N7O5S2/c1-19(2)27(37)34-8-6-33(7-9-34)17-22-18-42-26-24(31-29(32-25(22)26)35-10-12-41-13-11-35)21-14-23(16-30-15-21)36(43(5,39)40)28(38)20(3)4/h14-16,18-20H,6-13,17H2,1-5H3
InChIKeyHJIJETWEWLYCLC-UHFFFAOYSA-N
MW629.81 g/mol
LogP2.84
Rot. Bonds8

About 2-methyl-N-[5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-N-methylsulfonylpropanamide

2-methyl-N-[5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-N-methylsulfonylpropanamide (PubChem CID 122428364) has the molecular formula C29H39N7O5S2 and a molecular weight of 629.81 g/mol. Its IUPAC name is 2-methyl-N-[5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-N-methylsulfonylpropanamide.

Molecular Properties

Compound Name2-methyl-N-[5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-N-methylsulfonylpropanamide
PubChem CID122428364
Molecular FormulaC29H39N7O5S2
Molecular Weight629.81 g/mol
Exact Mass629.25
IUPAC Name2-methyl-N-[5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-N-methylsulfonylpropanamide
SMILESCC(C)C(=O)N1CCN(Cc2csc3c(-c4cncc(N(C(=O)C(C)C)S(C)(=O)=O)c4)nc(N4CCOCC4)nc23)CC1
InChIInChI=1S/C29H39N7O5S2/c1-19(2)27(37)34-8-6-33(7-9-34)17-22-18-42-26-24(31-29(32-25(22)26)35-10-12-41-13-11-35)21-14-23(16-30-15-21)36(43(5,39)40)28(38)20(3)4/h14-16,18-20H,6-13,17H2,1-5H3
InChIKeyHJIJETWEWLYCLC-UHFFFAOYSA-N
XLogP2.84
TPSA129.14 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.81
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-N-methylsulfonylpropanamide?
The IUPAC name of 2-methyl-N-[5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-N-methylsulfonylpropanamide (CID 122428364) is 2-methyl-N-[5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-N-methylsulfonylpropanamide.
What is the SMILES notation for 2-methyl-N-[5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-N-methylsulfonylpropanamide?
The canonical SMILES for 2-methyl-N-[5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-N-methylsulfonylpropanamide is CC(C)C(=O)N1CCN(Cc2csc3c(-c4cncc(N(C(=O)C(C)C)S(C)(=O)=O)c4)nc(N4CCOCC4)nc23)CC1.
What is the InChIKey of 2-methyl-N-[5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-N-methylsulfonylpropanamide?
The InChIKey is HJIJETWEWLYCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O5S2/c1-19(2)27(37)34-8-6-33(7-9-34)17-22-18-42-26-24(31-29(32-25(22)26)35-10-12-41-13-11-35)21-14-23(16-30-15-21)36(43(5,39)40)28(38)20(3)4/h14-16,18-20H,6-13,17H2,1-5H3.
What are the key properties of 2-methyl-N-[5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-N-methylsulfonylpropanamide?
2-methyl-N-[5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-N-methylsulfonylpropanamide has a molecular weight of 629.81 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-N-methylsulfonylpropanamide is sourced from PubChem (CID 122428364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).