1-methyl-4-[[4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine

C20H18N8S2 — CID 42103948

IUPAC1-methyl-4-[[4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(SCc3ccc(CSc4ncnc5c4cnn5C)cc3)ncnc21
InChIInChI=1S/C20H18N8S2/c1-27-17-15(7-25-27)19(23-11-21-17)29-9-13-3-5-14(6-4-13)10-30-20-16-8-26-28(2)18(16)22-12-24-20/h3-8,11-12H,9-10H2,1-2H3
InChIKeyJRHVAPLURDDNJW-UHFFFAOYSA-N
MW434.55 g/mol
LogP3.62
Rot. Bonds6

About 1-methyl-4-[[4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine

1-methyl-4-[[4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine (PubChem CID 42103948) has the molecular formula C20H18N8S2 and a molecular weight of 434.55 g/mol. Its IUPAC name is 1-methyl-4-[[4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-methyl-4-[[4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine
PubChem CID42103948
Molecular FormulaC20H18N8S2
Molecular Weight434.55 g/mol
Exact Mass434.11
IUPAC Name1-methyl-4-[[4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(SCc3ccc(CSc4ncnc5c4cnn5C)cc3)ncnc21
InChIInChI=1S/C20H18N8S2/c1-27-17-15(7-25-27)19(23-11-21-17)29-9-13-3-5-14(6-4-13)10-30-20-16-8-26-28(2)18(16)22-12-24-20/h3-8,11-12H,9-10H2,1-2H3
InChIKeyJRHVAPLURDDNJW-UHFFFAOYSA-N
XLogP3.62
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-methyl-4-[[4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine with MolForge

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Related Compounds

1-methyl-4-[[3-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine
CID 42103987
methyl 4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoate
CID 42103959
2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetonitrile
CID 42103954
1-[(4-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine
CID 16729540
5-methyl-3-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole
CID 42106571
4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 46694940
4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 17463934
methyl 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
CID 42103957
2-methyl-5-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]quinolin-8-ol
CID 100628960
N-ethyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 42104675
4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-2-thiophen-2-yl-1,3-thiazole
CID 17454833
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 24669493

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-methyl-4-[[4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine (CID 42103948) is 1-methyl-4-[[4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-methyl-4-[[4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-methyl-4-[[4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine is Cn1ncc2c(SCc3ccc(CSc4ncnc5c4cnn5C)cc3)ncnc21.
What is the InChIKey of 1-methyl-4-[[4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is JRHVAPLURDDNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8S2/c1-27-17-15(7-25-27)19(23-11-21-17)29-9-13-3-5-14(6-4-13)10-30-20-16-8-26-28(2)18(16)22-12-24-20/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 1-methyl-4-[[4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine?
1-methyl-4-[[4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 434.55 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 42103948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).