4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine

C22H27ClN6S — CID 133274015

IUPAC4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
SMILESCc1sc2nc(CN3CCCC3)nc(N3CCN(c4ncccc4Cl)CC3)c2c1C
InChIInChI=1S/C22H27ClN6S/c1-15-16(2)30-22-19(15)21(25-18(26-22)14-27-8-3-4-9-27)29-12-10-28(11-13-29)20-17(23)6-5-7-24-20/h5-7H,3-4,8-14H2,1-2H3
InChIKeySZKGTRZUOICFEO-UHFFFAOYSA-N
MW443.02 g/mol
LogP4.28
Rot. Bonds4

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

4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine (PubChem CID 133274015) has the molecular formula C22H27ClN6S and a molecular weight of 443.02 g/mol. Its IUPAC name is 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
PubChem CID133274015
Molecular FormulaC22H27ClN6S
Molecular Weight443.02 g/mol
Exact Mass442.17
IUPAC Name4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
SMILESCc1sc2nc(CN3CCCC3)nc(N3CCN(c4ncccc4Cl)CC3)c2c1C
InChIInChI=1S/C22H27ClN6S/c1-15-16(2)30-22-19(15)21(25-18(26-22)14-27-8-3-4-9-27)29-12-10-28(11-13-29)20-17(23)6-5-7-24-20/h5-7H,3-4,8-14H2,1-2H3
InChIKeySZKGTRZUOICFEO-UHFFFAOYSA-N
XLogP4.28
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.02
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-(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
5,6-dimethyl-4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
CID 133279981
2-[1-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-3-hydroxyazetidin-3-yl]acetonitrile
CID 133497776
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-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)morpholine
CID 133281925
4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
CID 133273599
4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2561349
4-[[5,6-dimethyl-4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 43069761

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine (CID 133274015) is 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine is Cc1sc2nc(CN3CCCC3)nc(N3CCN(c4ncccc4Cl)CC3)c2c1C.
What is the InChIKey of 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine?
The InChIKey is SZKGTRZUOICFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6S/c1-15-16(2)30-22-19(15)21(25-18(26-22)14-27-8-3-4-9-27)29-12-10-28(11-13-29)20-17(23)6-5-7-24-20/h5-7H,3-4,8-14H2,1-2H3.
What are the key properties of 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine?
4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine has a molecular weight of 443.02 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 133274015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).