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

C29H39N7O5S2 — CID 122428463

IUPACN-[5-[7-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(=O)C5CCCCC5)CC4)csc23)cc1NS(C)(=O)=O
InChIInChI=1S/C29H39N7O5S2/c1-40-27-23(33-43(2,38)39)16-21(17-30-27)24-26-25(32-29(31-24)36-12-14-41-15-13-36)22(19-42-26)18-34-8-10-35(11-9-34)28(37)20-6-4-3-5-7-20/h16-17,19-20,33H,3-15,18H2,1-2H3
InChIKeyFMMDBIQJVDIGBO-UHFFFAOYSA-N
MW629.81 g/mol
LogP3.19
Rot. Bonds8

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

N-[5-[7-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 122428463) has the molecular formula C29H39N7O5S2 and a molecular weight of 629.81 g/mol. Its IUPAC name is N-[5-[7-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[7-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
PubChem CID122428463
Molecular FormulaC29H39N7O5S2
Molecular Weight629.81 g/mol
Exact Mass629.25
IUPAC NameN-[5-[7-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(=O)C5CCCCC5)CC4)csc23)cc1NS(C)(=O)=O
InChIInChI=1S/C29H39N7O5S2/c1-40-27-23(33-43(2,38)39)16-21(17-30-27)24-26-25(32-29(31-24)36-12-14-41-15-13-36)22(19-42-26)18-34-8-10-35(11-9-34)28(37)20-6-4-3-5-7-20/h16-17,19-20,33H,3-15,18H2,1-2H3
InChIKeyFMMDBIQJVDIGBO-UHFFFAOYSA-N
XLogP3.19
TPSA130.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.81
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[5-[7-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[7-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[7-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 122428463) is N-[5-[7-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[7-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[7-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(=O)C5CCCCC5)CC4)csc23)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[7-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The InChIKey is FMMDBIQJVDIGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O5S2/c1-40-27-23(33-43(2,38)39)16-21(17-30-27)24-26-25(32-29(31-24)36-12-14-41-15-13-36)22(19-42-26)18-34-8-10-35(11-9-34)28(37)20-6-4-3-5-7-20/h16-17,19-20,33H,3-15,18H2,1-2H3.
What are the key properties of N-[5-[7-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
N-[5-[7-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide has a molecular weight of 629.81 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 122428463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).