1-[3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]-1,3-diazinan-2-one

C23H28N6OS — CID 133325045

IUPAC1-[3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]-1,3-diazinan-2-one
SMILESCc1sc2nc(CN3CCCC3)nc(Nc3cccc(N4CCCNC4=O)c3)c2c1C
InChIInChI=1S/C23H28N6OS/c1-15-16(2)31-22-20(15)21(26-19(27-22)14-28-10-3-4-11-28)25-17-7-5-8-18(13-17)29-12-6-9-24-23(29)30/h5,7-8,13H,3-4,6,9-12,14H2,1-2H3,(H,24,30)(H,25,26,27)
InChIKeyCWGYOCICMPGMSM-UHFFFAOYSA-N
MW436.59 g/mol
LogP4.57
Rot. Bonds5

About 1-[3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]-1,3-diazinan-2-one

1-[3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]-1,3-diazinan-2-one (PubChem CID 133325045) has the molecular formula C23H28N6OS and a molecular weight of 436.59 g/mol. Its IUPAC name is 1-[3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]-1,3-diazinan-2-one
PubChem CID133325045
Molecular FormulaC23H28N6OS
Molecular Weight436.59 g/mol
Exact Mass436.20
IUPAC Name1-[3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]-1,3-diazinan-2-one
SMILESCc1sc2nc(CN3CCCC3)nc(Nc3cccc(N4CCCNC4=O)c3)c2c1C
InChIInChI=1S/C23H28N6OS/c1-15-16(2)31-22-20(15)21(26-19(27-22)14-28-10-3-4-11-28)25-17-7-5-8-18(13-17)29-12-6-9-24-23(29)30/h5,7-8,13H,3-4,6,9-12,14H2,1-2H3,(H,24,30)(H,25,26,27)
InChIKeyCWGYOCICMPGMSM-UHFFFAOYSA-N
XLogP4.57
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]-1,3-diazinan-2-one?
The IUPAC name of 1-[3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]-1,3-diazinan-2-one (CID 133325045) is 1-[3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]-1,3-diazinan-2-one is Cc1sc2nc(CN3CCCC3)nc(Nc3cccc(N4CCCNC4=O)c3)c2c1C.
What is the InChIKey of 1-[3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]-1,3-diazinan-2-one?
The InChIKey is CWGYOCICMPGMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6OS/c1-15-16(2)31-22-20(15)21(26-19(27-22)14-28-10-3-4-11-28)25-17-7-5-8-18(13-17)29-12-6-9-24-23(29)30/h5,7-8,13H,3-4,6,9-12,14H2,1-2H3,(H,24,30)(H,25,26,27).
What are the key properties of 1-[3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]-1,3-diazinan-2-one?
1-[3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]-1,3-diazinan-2-one has a molecular weight of 436.59 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]-1,3-diazinan-2-one is sourced from PubChem (CID 133325045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).