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

C23H31N7S — CID 133448648

IUPAC4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
SMILESCc1sc2nc(CN3CCCC3)nc(N3CCC(c4nncn4C4CC4)CC3)c2c1C
InChIInChI=1S/C23H31N7S/c1-15-16(2)31-23-20(15)22(25-19(26-23)13-28-9-3-4-10-28)29-11-7-17(8-12-29)21-27-24-14-30(21)18-5-6-18/h14,17-18H,3-13H2,1-2H3
InChIKeyKNGZACGNMAQTKH-UHFFFAOYSA-N
MW437.62 g/mol
LogP4.21
Rot. Bonds5

About 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

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 (PubChem CID 133448648) has the molecular formula C23H31N7S and a molecular weight of 437.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
PubChem CID133448648
Molecular FormulaC23H31N7S
Molecular Weight437.62 g/mol
Exact Mass437.24
IUPAC Name4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
SMILESCc1sc2nc(CN3CCCC3)nc(N3CCC(c4nncn4C4CC4)CC3)c2c1C
InChIInChI=1S/C23H31N7S/c1-15-16(2)31-23-20(15)22(25-19(26-23)13-28-9-3-4-10-28)29-11-7-17(8-12-29)21-27-24-14-30(21)18-5-6-18/h14,17-18H,3-13H2,1-2H3
InChIKeyKNGZACGNMAQTKH-UHFFFAOYSA-N
XLogP4.21
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.62
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5,6-dimethyl-4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
CID 133279981
4-[[5,6-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 71905460
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
2-[1-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-3-hydroxyazetidin-3-yl]acetonitrile
CID 133497776
4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)morpholine
CID 133281925
[4-[5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 2446392
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-[4-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 24661914
[1-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 24607766

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1sc2nc(CN3CCCC3)nc(N3CCC(c4nncn4C4CC4)CC3)c2c1C.
What is the InChIKey of 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?
The InChIKey is KNGZACGNMAQTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7S/c1-15-16(2)31-23-20(15)22(25-19(26-23)13-28-9-3-4-10-28)29-11-7-17(8-12-29)21-27-24-14-30(21)18-5-6-18/h14,17-18H,3-13H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 437.62 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133448648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).