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

C26H35N7O5S2 — CID 122432131

IUPACN-[2-methoxy-5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(=O)C(C)C)CC4)csc23)cc1NS(C)(=O)=O
InChIInChI=1S/C26H35N7O5S2/c1-17(2)25(34)32-7-5-31(6-8-32)15-19-16-39-23-21(28-26(29-22(19)23)33-9-11-38-12-10-33)18-13-20(30-40(4,35)36)24(37-3)27-14-18/h13-14,16-17,30H,5-12,15H2,1-4H3
InChIKeyJPOYORNKHHUDNV-UHFFFAOYSA-N
MW589.74 g/mol
LogP2.27
Rot. Bonds8

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

N-[2-methoxy-5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 122432131) has the molecular formula C26H35N7O5S2 and a molecular weight of 589.74 g/mol. Its IUPAC name is N-[2-methoxy-5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-methoxy-5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
PubChem CID122432131
Molecular FormulaC26H35N7O5S2
Molecular Weight589.74 g/mol
Exact Mass589.21
IUPAC NameN-[2-methoxy-5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(=O)C(C)C)CC4)csc23)cc1NS(C)(=O)=O
InChIInChI=1S/C26H35N7O5S2/c1-17(2)25(34)32-7-5-31(6-8-32)15-19-16-39-23-21(28-26(29-22(19)23)33-9-11-38-12-10-33)18-13-20(30-40(4,35)36)24(37-3)27-14-18/h13-14,16-17,30H,5-12,15H2,1-4H3
InChIKeyJPOYORNKHHUDNV-UHFFFAOYSA-N
XLogP2.27
TPSA130.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[2-methoxy-5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide (CID 122432131) is N-[2-methoxy-5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[2-methoxy-5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[2-methoxy-5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(=O)C(C)C)CC4)csc23)cc1NS(C)(=O)=O.
What is the InChIKey of N-[2-methoxy-5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is JPOYORNKHHUDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O5S2/c1-17(2)25(34)32-7-5-31(6-8-32)15-19-16-39-23-21(28-26(29-22(19)23)33-9-11-38-12-10-33)18-13-20(30-40(4,35)36)24(37-3)27-14-18/h13-14,16-17,30H,5-12,15H2,1-4H3.
What are the key properties of N-[2-methoxy-5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
N-[2-methoxy-5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 589.74 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 122432131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).