methyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-4H-thieno[3,2-d]pyrimidin-4-yl]acetate

C29H32F3N5O4S — CID 138720414

IUPACmethyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-4H-thieno[3,2-d]pyrimidin-4-yl]acetate
SMILESCOC(=O)CC1c2sc(C)cc2N=C(N2CCN(c3ccnc(OC)c3)[C@H](C)C2)N1c1cc(C(F)(F)F)ccc1OC
InChIInChI=1S/C29H32F3N5O4S/c1-17-16-35(10-11-36(17)20-8-9-33-25(14-20)40-4)28-34-21-12-18(2)42-27(21)23(15-26(38)41-5)37(28)22-13-19(29(30,31)32)6-7-24(22)39-3/h6-9,12-14,17,23H,10-11,15-16H2,1-5H3/t17-,23?/m1/s1
InChIKeyGNEVCPDAROIKKW-LIXIDFRTSA-N
MW603.67 g/mol
LogP5.81
Rot. Bonds6

About methyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-4H-thieno[3,2-d]pyrimidin-4-yl]acetate

methyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-4H-thieno[3,2-d]pyrimidin-4-yl]acetate (PubChem CID 138720414) has the molecular formula C29H32F3N5O4S and a molecular weight of 603.67 g/mol. Its IUPAC name is methyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-4H-thieno[3,2-d]pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-4H-thieno[3,2-d]pyrimidin-4-yl]acetate
PubChem CID138720414
Molecular FormulaC29H32F3N5O4S
Molecular Weight603.67 g/mol
Exact Mass603.21
IUPAC Namemethyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-4H-thieno[3,2-d]pyrimidin-4-yl]acetate
SMILESCOC(=O)CC1c2sc(C)cc2N=C(N2CCN(c3ccnc(OC)c3)[C@H](C)C2)N1c1cc(C(F)(F)F)ccc1OC
InChIInChI=1S/C29H32F3N5O4S/c1-17-16-35(10-11-36(17)20-8-9-33-25(14-20)40-4)28-34-21-12-18(2)42-27(21)23(15-26(38)41-5)37(28)22-13-19(29(30,31)32)6-7-24(22)39-3/h6-9,12-14,17,23H,10-11,15-16H2,1-5H3/t17-,23?/m1/s1
InChIKeyGNEVCPDAROIKKW-LIXIDFRTSA-N
XLogP5.81
TPSA79.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.67
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-4H-thieno[3,2-d]pyrimidin-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-4H-thieno[3,2-d]pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-4H-thieno[3,2-d]pyrimidin-4-yl]acetate (CID 138720414) is methyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-4H-thieno[3,2-d]pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-4H-thieno[3,2-d]pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-4H-thieno[3,2-d]pyrimidin-4-yl]acetate is COC(=O)CC1c2sc(C)cc2N=C(N2CCN(c3ccnc(OC)c3)[C@H](C)C2)N1c1cc(C(F)(F)F)ccc1OC.
What is the InChIKey of methyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-4H-thieno[3,2-d]pyrimidin-4-yl]acetate?
The InChIKey is GNEVCPDAROIKKW-LIXIDFRTSA-N. The full InChI is InChI=1S/C29H32F3N5O4S/c1-17-16-35(10-11-36(17)20-8-9-33-25(14-20)40-4)28-34-21-12-18(2)42-27(21)23(15-26(38)41-5)37(28)22-13-19(29(30,31)32)6-7-24(22)39-3/h6-9,12-14,17,23H,10-11,15-16H2,1-5H3/t17-,23?/m1/s1.
What are the key properties of methyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-4H-thieno[3,2-d]pyrimidin-4-yl]acetate?
methyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-4H-thieno[3,2-d]pyrimidin-4-yl]acetate has a molecular weight of 603.67 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-4H-thieno[3,2-d]pyrimidin-4-yl]acetate is sourced from PubChem (CID 138720414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).