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

C27H35F2N7O4S2 — CID 122432354

IUPACN-[5-[7-[[4-(3,3-difluoroazetidin-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(N5CC(F)(F)C5)CC4)c(C)sc23)cc1NS(C)(=O)=O
InChIInChI=1S/C27H35F2N7O4S2/c1-17-20(14-34-6-4-19(5-7-34)36-15-27(28,29)16-36)23-24(41-17)22(31-26(32-23)35-8-10-40-11-9-35)18-12-21(33-42(3,37)38)25(39-2)30-13-18/h12-13,19,33H,4-11,14-16H2,1-3H3
InChIKeySPWQZAFGTYDHEW-UHFFFAOYSA-N
MW623.75 g/mol
LogP3.19
Rot. Bonds8

About N-[5-[7-[[4-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-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 122432354) has the molecular formula C27H35F2N7O4S2 and a molecular weight of 623.75 g/mol. Its IUPAC name is N-[5-[7-[[4-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
PubChem CID122432354
Molecular FormulaC27H35F2N7O4S2
Molecular Weight623.75 g/mol
Exact Mass623.22
IUPAC NameN-[5-[7-[[4-(3,3-difluoroazetidin-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(N5CC(F)(F)C5)CC4)c(C)sc23)cc1NS(C)(=O)=O
InChIInChI=1S/C27H35F2N7O4S2/c1-17-20(14-34-6-4-19(5-7-34)36-15-27(28,29)16-36)23-24(41-17)22(31-26(32-23)35-8-10-40-11-9-35)18-12-21(33-42(3,37)38)25(39-2)30-13-18/h12-13,19,33H,4-11,14-16H2,1-3H3
InChIKeySPWQZAFGTYDHEW-UHFFFAOYSA-N
XLogP3.19
TPSA113.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[5-[7-[[4-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 122432354) is N-[5-[7-[[4-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-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(N5CC(F)(F)C5)CC4)c(C)sc23)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[7-[[4-(3,3-difluoroazetidin-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 SPWQZAFGTYDHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N7O4S2/c1-17-20(14-34-6-4-19(5-7-34)36-15-27(28,29)16-36)23-24(41-17)22(31-26(32-23)35-8-10-40-11-9-35)18-12-21(33-42(3,37)38)25(39-2)30-13-18/h12-13,19,33H,4-11,14-16H2,1-3H3.
What are the key properties of N-[5-[7-[[4-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-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 623.75 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-(3,3-difluoroazetidin-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 122432354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).