5,6-dimethyl-4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine

C22H30N6S — CID 133279981

IUPAC5,6-dimethyl-4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
SMILESCc1sc2nc(CN3CCCC3)nc(N3CCC(c4cnn(C)c4)CC3)c2c1C
InChIInChI=1S/C22H30N6S/c1-15-16(2)29-22-20(15)21(24-19(25-22)14-27-8-4-5-9-27)28-10-6-17(7-11-28)18-12-23-26(3)13-18/h12-13,17H,4-11,14H2,1-3H3
InChIKeyKFLJAUBNOXGDQG-UHFFFAOYSA-N
MW410.59 g/mol
LogP4.02
Rot. Bonds4

About 5,6-dimethyl-4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine

5,6-dimethyl-4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine (PubChem CID 133279981) has the molecular formula C22H30N6S and a molecular weight of 410.59 g/mol. Its IUPAC name is 5,6-dimethyl-4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5,6-dimethyl-4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
PubChem CID133279981
Molecular FormulaC22H30N6S
Molecular Weight410.59 g/mol
Exact Mass410.23
IUPAC Name5,6-dimethyl-4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
SMILESCc1sc2nc(CN3CCCC3)nc(N3CCC(c4cnn(C)c4)CC3)c2c1C
InChIInChI=1S/C22H30N6S/c1-15-16(2)29-22-20(15)21(24-19(25-22)14-27-8-4-5-9-27)28-10-6-17(7-11-28)18-12-23-26(3)13-18/h12-13,17H,4-11,14H2,1-3H3
InChIKeyKFLJAUBNOXGDQG-UHFFFAOYSA-N
XLogP4.02
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
CID 133448648
4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
CID 133274015
5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-(4-thiophen-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 167753965
1-[4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol
CID 166184213
4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)morpholine
CID 133281925
2-[1-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-3-hydroxyazetidin-3-yl]acetonitrile
CID 133497776
N,5,6-trimethyl-N-[(1-methylpiperidin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 133315114
2-benzyl-5,6-dimethyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine
CID 4083738
4-(2,3-dihydroindol-1-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
CID 4848255
[1-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 24607766
4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
CID 133273599
2-[4-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrazol-1-yl]ethanol
CID 133272554

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 5,6-dimethyl-4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine (CID 133279981) is 5,6-dimethyl-4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5,6-dimethyl-4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 5,6-dimethyl-4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine is Cc1sc2nc(CN3CCCC3)nc(N3CCC(c4cnn(C)c4)CC3)c2c1C.
What is the InChIKey of 5,6-dimethyl-4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine?
The InChIKey is KFLJAUBNOXGDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6S/c1-15-16(2)29-22-20(15)21(24-19(25-22)14-27-8-4-5-9-27)28-10-6-17(7-11-28)18-12-23-26(3)13-18/h12-13,17H,4-11,14H2,1-3H3.
What are the key properties of 5,6-dimethyl-4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine?
5,6-dimethyl-4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine has a molecular weight of 410.59 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 133279981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).