4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide

C32H29F3N6O2S — CID 146556155

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2cccnc2)nc2ccsc12
InChIInChI=1S/C32H29F3N6O2S/c1-20-5-8-24(17-27(20)43-31-28-26(9-15-44-28)38-29(39-31)22-4-3-10-36-18-22)37-30(42)21-6-7-23(25(16-21)32(33,34)35)19-41-13-11-40(2)12-14-41/h3-10,15-18H,11-14,19H2,1-2H3,(H,37,42)
InChIKeyOLMXRBBNASBXET-UHFFFAOYSA-N
MW618.69 g/mol
LogP6.87
Rot. Bonds7

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 146556155) has the molecular formula C32H29F3N6O2S and a molecular weight of 618.69 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID146556155
Molecular FormulaC32H29F3N6O2S
Molecular Weight618.69 g/mol
Exact Mass618.20
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2cccnc2)nc2ccsc12
InChIInChI=1S/C32H29F3N6O2S/c1-20-5-8-24(17-27(20)43-31-28-26(9-15-44-28)38-29(39-31)22-4-3-10-36-18-22)37-30(42)21-6-7-23(25(16-21)32(33,34)35)19-41-13-11-40(2)12-14-41/h3-10,15-18H,11-14,19H2,1-2H3,(H,37,42)
InChIKeyOLMXRBBNASBXET-UHFFFAOYSA-N
XLogP6.87
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.69
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide (CID 146556155) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2cccnc2)nc2ccsc12.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OLMXRBBNASBXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O2S/c1-20-5-8-24(17-27(20)43-31-28-26(9-15-44-28)38-29(39-31)22-4-3-10-36-18-22)37-30(42)21-6-7-23(25(16-21)32(33,34)35)19-41-13-11-40(2)12-14-41/h3-10,15-18H,11-14,19H2,1-2H3,(H,37,42).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 618.69 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146556155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).