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

C27H37FN6O4S2 — CID 122428511

IUPACN-[5-[7-[[4-(2-fluoropropan-2-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(C(C)(C)F)CC4)c(C)sc23)cc1NS(C)(=O)=O
InChIInChI=1S/C27H37FN6O4S2/c1-17-20(16-33-8-6-19(7-9-33)27(2,3)28)23-24(39-17)22(30-26(31-23)34-10-12-38-13-11-34)18-14-21(32-40(5,35)36)25(37-4)29-15-18/h14-15,19,32H,6-13,16H2,1-5H3
InChIKeyKQHOTECXDFXJEO-UHFFFAOYSA-N
MW592.76 g/mol
LogP4.24
Rot. Bonds8

About N-[5-[7-[[4-(2-fluoropropan-2-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-(2-fluoropropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 122428511) has the molecular formula C27H37FN6O4S2 and a molecular weight of 592.76 g/mol. Its IUPAC name is N-[5-[7-[[4-(2-fluoropropan-2-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-(2-fluoropropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
PubChem CID122428511
Molecular FormulaC27H37FN6O4S2
Molecular Weight592.76 g/mol
Exact Mass592.23
IUPAC NameN-[5-[7-[[4-(2-fluoropropan-2-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(C(C)(C)F)CC4)c(C)sc23)cc1NS(C)(=O)=O
InChIInChI=1S/C27H37FN6O4S2/c1-17-20(16-33-8-6-19(7-9-33)27(2,3)28)23-24(39-17)22(30-26(31-23)34-10-12-38-13-11-34)18-14-21(32-40(5,35)36)25(37-4)29-15-18/h14-15,19,32H,6-13,16H2,1-5H3
InChIKeyKQHOTECXDFXJEO-UHFFFAOYSA-N
XLogP4.24
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.76
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[5-[7-[[4-(2-fluoropropan-2-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-(2-fluoropropan-2-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-(2-fluoropropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 122428511) is N-[5-[7-[[4-(2-fluoropropan-2-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-(2-fluoropropan-2-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-(2-fluoropropan-2-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(C(C)(C)F)CC4)c(C)sc23)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[7-[[4-(2-fluoropropan-2-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 KQHOTECXDFXJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN6O4S2/c1-17-20(16-33-8-6-19(7-9-33)27(2,3)28)23-24(39-17)22(30-26(31-23)34-10-12-38-13-11-34)18-14-21(32-40(5,35)36)25(37-4)29-15-18/h14-15,19,32H,6-13,16H2,1-5H3.
What are the key properties of N-[5-[7-[[4-(2-fluoropropan-2-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-(2-fluoropropan-2-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 592.76 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-[[4-(2-fluoropropan-2-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 122428511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).