N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-oxopiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-1-[(5S)-5-(trifluoromethyl)pyrrolidin-2-yl]methanesulfonamide

C29H36F3N7O5S2 — CID 130368585

IUPACN-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-oxopiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-1-[(5S)-5-(trifluoromethyl)pyrrolidin-2-yl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(=O)CC4)c(C)sc23)cc1NS(=O)(=O)CC1CC[C@@H](C(F)(F)F)N1
InChIInChI=1S/C29H36F3N7O5S2/c1-17-21(15-38-7-5-20(40)6-8-38)25-26(45-17)24(35-28(36-25)39-9-11-44-12-10-39)18-13-22(27(43-2)33-14-18)37-46(41,42)16-19-3-4-23(34-19)29(30,31)32/h13-14,19,23,34,37H,3-12,15-16H2,1-2H3/t19?,23-/m0/s1
InChIKeySHXMYBCRGFRBRU-BVHINDKJSA-N
MW683.78 g/mol
LogP3.50
Rot. Bonds9

About N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-oxopiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-1-[(5S)-5-(trifluoromethyl)pyrrolidin-2-yl]methanesulfonamide

N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-oxopiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-1-[(5S)-5-(trifluoromethyl)pyrrolidin-2-yl]methanesulfonamide (PubChem CID 130368585) has the molecular formula C29H36F3N7O5S2 and a molecular weight of 683.78 g/mol. Its IUPAC name is N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-oxopiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-1-[(5S)-5-(trifluoromethyl)pyrrolidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-oxopiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-1-[(5S)-5-(trifluoromethyl)pyrrolidin-2-yl]methanesulfonamide
PubChem CID130368585
Molecular FormulaC29H36F3N7O5S2
Molecular Weight683.78 g/mol
Exact Mass683.22
IUPAC NameN-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-oxopiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-1-[(5S)-5-(trifluoromethyl)pyrrolidin-2-yl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(=O)CC4)c(C)sc23)cc1NS(=O)(=O)CC1CC[C@@H](C(F)(F)F)N1
InChIInChI=1S/C29H36F3N7O5S2/c1-17-21(15-38-7-5-20(40)6-8-38)25-26(45-17)24(35-28(36-25)39-9-11-44-12-10-39)18-13-22(27(43-2)33-14-18)37-46(41,42)16-19-3-4-23(34-19)29(30,31)32/h13-14,19,23,34,37H,3-12,15-16H2,1-2H3/t19?,23-/m0/s1
InChIKeySHXMYBCRGFRBRU-BVHINDKJSA-N
XLogP3.50
TPSA138.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.78
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-oxopiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-1-[(5S)-5-(trifluoromethyl)pyrrolidin-2-yl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-oxopiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-1-[(5S)-5-(trifluoromethyl)pyrrolidin-2-yl]methanesulfonamide?
The IUPAC name of N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-oxopiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-1-[(5S)-5-(trifluoromethyl)pyrrolidin-2-yl]methanesulfonamide (CID 130368585) is N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-oxopiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-1-[(5S)-5-(trifluoromethyl)pyrrolidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-oxopiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-1-[(5S)-5-(trifluoromethyl)pyrrolidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-oxopiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-1-[(5S)-5-(trifluoromethyl)pyrrolidin-2-yl]methanesulfonamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(=O)CC4)c(C)sc23)cc1NS(=O)(=O)CC1CC[C@@H](C(F)(F)F)N1.
What is the InChIKey of N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-oxopiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-1-[(5S)-5-(trifluoromethyl)pyrrolidin-2-yl]methanesulfonamide?
The InChIKey is SHXMYBCRGFRBRU-BVHINDKJSA-N. The full InChI is InChI=1S/C29H36F3N7O5S2/c1-17-21(15-38-7-5-20(40)6-8-38)25-26(45-17)24(35-28(36-25)39-9-11-44-12-10-39)18-13-22(27(43-2)33-14-18)37-46(41,42)16-19-3-4-23(34-19)29(30,31)32/h13-14,19,23,34,37H,3-12,15-16H2,1-2H3/t19?,23-/m0/s1.
What are the key properties of N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-oxopiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-1-[(5S)-5-(trifluoromethyl)pyrrolidin-2-yl]methanesulfonamide?
N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-oxopiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-1-[(5S)-5-(trifluoromethyl)pyrrolidin-2-yl]methanesulfonamide has a molecular weight of 683.78 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-oxopiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]-1-[(5S)-5-(trifluoromethyl)pyrrolidin-2-yl]methanesulfonamide is sourced from PubChem (CID 130368585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).