1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one

C16H19F3N4OS — CID 21062623

IUPAC1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCCc1cc2c(N3CCN(C(=O)CC(F)(F)F)CC3C)ncnc2s1
InChIInChI=1S/C16H19F3N4OS/c1-3-11-6-12-14(20-9-21-15(12)25-11)23-5-4-22(8-10(23)2)13(24)7-16(17,18)19/h6,9-10H,3-5,7-8H2,1-2H3
InChIKeyCMYYAIROLDKRSN-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.24
Rot. Bonds3

About 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 21062623) has the molecular formula C16H19F3N4OS and a molecular weight of 372.42 g/mol. Its IUPAC name is 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID21062623
Molecular FormulaC16H19F3N4OS
Molecular Weight372.42 g/mol
Exact Mass372.12
IUPAC Name1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCCc1cc2c(N3CCN(C(=O)CC(F)(F)F)CC3C)ncnc2s1
InChIInChI=1S/C16H19F3N4OS/c1-3-11-6-12-14(20-9-21-15(12)25-11)23-5-4-22(8-10(23)2)13(24)7-16(17,18)19/h6,9-10H,3-5,7-8H2,1-2H3
InChIKeyCMYYAIROLDKRSN-UHFFFAOYSA-N
XLogP3.24
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 21062623) is 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one is CCc1cc2c(N3CCN(C(=O)CC(F)(F)F)CC3C)ncnc2s1.
What is the InChIKey of 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is CMYYAIROLDKRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4OS/c1-3-11-6-12-14(20-9-21-15(12)25-11)23-5-4-22(8-10(23)2)13(24)7-16(17,18)19/h6,9-10H,3-5,7-8H2,1-2H3.
What are the key properties of 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 372.42 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-methylpiperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 21062623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).