1-[4-[5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]ethanone

C19H25N5O3S — CID 45165810

IUPAC1-[4-[5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2sc3ncnc(NCC4CCCO4)c3c2C)CC1
InChIInChI=1S/C19H25N5O3S/c1-12-15-17(20-10-14-4-3-9-27-14)21-11-22-18(15)28-16(12)19(26)24-7-5-23(6-8-24)13(2)25/h11,14H,3-10H2,1-2H3,(H,20,21,22)
InChIKeyVLHPIDYEFLWTSV-UHFFFAOYSA-N
MW403.51 g/mol
LogP1.89
Rot. Bonds4

About 1-[4-[5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]ethanone

1-[4-[5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]ethanone (PubChem CID 45165810) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-[4-[5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]ethanone
PubChem CID45165810
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC Name1-[4-[5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2sc3ncnc(NCC4CCCO4)c3c2C)CC1
InChIInChI=1S/C19H25N5O3S/c1-12-15-17(20-10-14-4-3-9-27-14)21-11-22-18(15)28-16(12)19(26)24-7-5-23(6-8-24)13(2)25/h11,14H,3-10H2,1-2H3,(H,20,21,22)
InChIKeyVLHPIDYEFLWTSV-UHFFFAOYSA-N
XLogP1.89
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]ethanone (CID 45165810) is 1-[4-[5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2sc3ncnc(NCC4CCCO4)c3c2C)CC1.
What is the InChIKey of 1-[4-[5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is VLHPIDYEFLWTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-12-15-17(20-10-14-4-3-9-27-14)21-11-22-18(15)28-16(12)19(26)24-7-5-23(6-8-24)13(2)25/h11,14H,3-10H2,1-2H3,(H,20,21,22).
What are the key properties of 1-[4-[5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]ethanone?
1-[4-[5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 403.51 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 45165810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).