N-[5-[7-[[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

C29H40FN7O4S2 — CID 122427967

IUPACN-[5-[7-[[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCC(F)CC5)CC4)c(C)sc23)cc1NS(C)(=O)=O
InChIInChI=1S/C29H40FN7O4S2/c1-19-23(18-35-8-6-22(7-9-35)36-10-4-21(30)5-11-36)26-27(42-19)25(32-29(33-26)37-12-14-41-15-13-37)20-16-24(34-43(3,38)39)28(40-2)31-17-20/h16-17,21-22,34H,4-15,18H2,1-3H3
InChIKeyOHFXVGPRYILQKD-UHFFFAOYSA-N
MW633.82 g/mol
LogP3.68
Rot. Bonds8

About N-[5-[7-[[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

N-[5-[7-[[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 122427967) has the molecular formula C29H40FN7O4S2 and a molecular weight of 633.82 g/mol. Its IUPAC name is N-[5-[7-[[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[7-[[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
PubChem CID122427967
Molecular FormulaC29H40FN7O4S2
Molecular Weight633.82 g/mol
Exact Mass633.26
IUPAC NameN-[5-[7-[[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCC(F)CC5)CC4)c(C)sc23)cc1NS(C)(=O)=O
InChIInChI=1S/C29H40FN7O4S2/c1-19-23(18-35-8-6-22(7-9-35)36-10-4-21(30)5-11-36)26-27(42-19)25(32-29(33-26)37-12-14-41-15-13-37)20-16-24(34-43(3,38)39)28(40-2)31-17-20/h16-17,21-22,34H,4-15,18H2,1-3H3
InChIKeyOHFXVGPRYILQKD-UHFFFAOYSA-N
XLogP3.68
TPSA113.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.82
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[5-[7-[[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methyl]-6-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-(4-fluoropiperidin-1-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[7-[[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 122427967) is N-[5-[7-[[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methyl]-6-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-(4-fluoropiperidin-1-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[7-[[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCC(F)CC5)CC4)c(C)sc23)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[7-[[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The InChIKey is OHFXVGPRYILQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN7O4S2/c1-19-23(18-35-8-6-22(7-9-35)36-10-4-21(30)5-11-36)26-27(42-19)25(32-29(33-26)37-12-14-41-15-13-37)20-16-24(34-43(3,38)39)28(40-2)31-17-20/h16-17,21-22,34H,4-15,18H2,1-3H3.
What are the key properties of N-[5-[7-[[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
N-[5-[7-[[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide has a molecular weight of 633.82 g/mol, XLogP of 3.68, 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-(4-fluoropiperidin-1-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 122427967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).