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

C29H38F3N7O4S2 — CID 122432348

IUPACN-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[[4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCC[C@H]5C(F)(F)F)CC4)c(C)sc23)cc1NS(C)(=O)=O
InChIInChI=1S/C29H38F3N7O4S2/c1-18-21(17-37-9-6-20(7-10-37)39-8-4-5-23(39)29(30,31)32)25-26(44-18)24(34-28(35-25)38-11-13-43-14-12-38)19-15-22(36-45(3,40)41)27(42-2)33-16-19/h15-16,20,23,36H,4-14,17H2,1-3H3/t23-/m0/s1
InChIKeyODQGGWNEFNXSKT-QHCPKHFHSA-N
MW669.80 g/mol
LogP4.27
Rot. Bonds8

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

N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[[4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 122432348) has the molecular formula C29H38F3N7O4S2 and a molecular weight of 669.80 g/mol. Its IUPAC name is N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[[4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[[4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
PubChem CID122432348
Molecular FormulaC29H38F3N7O4S2
Molecular Weight669.80 g/mol
Exact Mass669.24
IUPAC NameN-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[[4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCC[C@H]5C(F)(F)F)CC4)c(C)sc23)cc1NS(C)(=O)=O
InChIInChI=1S/C29H38F3N7O4S2/c1-18-21(17-37-9-6-20(7-10-37)39-8-4-5-23(39)29(30,31)32)25-26(44-18)24(34-28(35-25)38-11-13-43-14-12-38)19-15-22(36-45(3,40)41)27(42-2)33-16-19/h15-16,20,23,36H,4-14,17H2,1-3H3/t23-/m0/s1
InChIKeyODQGGWNEFNXSKT-QHCPKHFHSA-N
XLogP4.27
TPSA113.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.80
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[[4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[[4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide (CID 122432348) is N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[[4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[[4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[[4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCC[C@H]5C(F)(F)F)CC4)c(C)sc23)cc1NS(C)(=O)=O.
What is the InChIKey of N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[[4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is ODQGGWNEFNXSKT-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H38F3N7O4S2/c1-18-21(17-37-9-6-20(7-10-37)39-8-4-5-23(39)29(30,31)32)25-26(44-18)24(34-28(35-25)38-11-13-43-14-12-38)19-15-22(36-45(3,40)41)27(42-2)33-16-19/h15-16,20,23,36H,4-14,17H2,1-3H3/t23-/m0/s1.
What are the key properties of N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[[4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[[4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 669.80 g/mol, XLogP of 4.27, 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-[6-methyl-2-morpholin-4-yl-7-[[4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 122432348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).