2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one

C21H32N6OS — CID 42919480

IUPAC2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
SMILESCc1sc2ncnc(NC(C)C(=O)N3CCN(CCN4CCCC4)CC3)c2c1C
InChIInChI=1S/C21H32N6OS/c1-15-17(3)29-20-18(15)19(22-14-23-20)24-16(2)21(28)27-12-10-26(11-13-27)9-8-25-6-4-5-7-25/h14,16H,4-13H2,1-3H3,(H,22,23,24)
InChIKeyWFXBDGAHJRSWDP-UHFFFAOYSA-N
MW416.60 g/mol
LogP2.35
Rot. Bonds6

About 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one

2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one (PubChem CID 42919480) has the molecular formula C21H32N6OS and a molecular weight of 416.60 g/mol. Its IUPAC name is 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
PubChem CID42919480
Molecular FormulaC21H32N6OS
Molecular Weight416.60 g/mol
Exact Mass416.24
IUPAC Name2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
SMILESCc1sc2ncnc(NC(C)C(=O)N3CCN(CCN4CCCC4)CC3)c2c1C
InChIInChI=1S/C21H32N6OS/c1-15-17(3)29-20-18(15)19(22-14-23-20)24-16(2)21(28)27-12-10-26(11-13-27)9-8-25-6-4-5-7-25/h14,16H,4-13H2,1-3H3,(H,22,23,24)
InChIKeyWFXBDGAHJRSWDP-UHFFFAOYSA-N
XLogP2.35
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one (CID 42919480) is 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one is Cc1sc2ncnc(NC(C)C(=O)N3CCN(CCN4CCCC4)CC3)c2c1C.
What is the InChIKey of 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one?
The InChIKey is WFXBDGAHJRSWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6OS/c1-15-17(3)29-20-18(15)19(22-14-23-20)24-16(2)21(28)27-12-10-26(11-13-27)9-8-25-6-4-5-7-25/h14,16H,4-13H2,1-3H3,(H,22,23,24).
What are the key properties of 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one?
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one has a molecular weight of 416.60 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 42919480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).