7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C21H32N4S2 — CID 134595328

IUPAC7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCN1CCCC1CCSc1nc(N)c2c3c(sc2n1)CC(C(C)(C)C)CC3
InChIInChI=1S/C21H32N4S2/c1-21(2,3)13-7-8-15-16(12-13)27-19-17(15)18(22)23-20(24-19)26-11-9-14-6-5-10-25(14)4/h13-14H,5-12H2,1-4H3,(H2,22,23,24)
InChIKeyZPCUZPZYQKLAGL-UHFFFAOYSA-N
MW404.65 g/mol
LogP5.00
Rot. Bonds4

About 7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 134595328) has the molecular formula C21H32N4S2 and a molecular weight of 404.65 g/mol. Its IUPAC name is 7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID134595328
Molecular FormulaC21H32N4S2
Molecular Weight404.65 g/mol
Exact Mass404.21
IUPAC Name7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCN1CCCC1CCSc1nc(N)c2c3c(sc2n1)CC(C(C)(C)C)CC3
InChIInChI=1S/C21H32N4S2/c1-21(2,3)13-7-8-15-16(12-13)27-19-17(15)18(22)23-20(24-19)26-11-9-14-6-5-10-25(14)4/h13-14H,5-12H2,1-4H3,(H2,22,23,24)
InChIKeyZPCUZPZYQKLAGL-UHFFFAOYSA-N
XLogP5.00
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.65
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 134595328) is 7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CN1CCCC1CCSc1nc(N)c2c3c(sc2n1)CC(C(C)(C)C)CC3.
What is the InChIKey of 7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ZPCUZPZYQKLAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4S2/c1-21(2,3)13-7-8-15-16(12-13)27-19-17(15)18(22)23-20(24-19)26-11-9-14-6-5-10-25(14)4/h13-14H,5-12H2,1-4H3,(H2,22,23,24).
What are the key properties of 7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 404.65 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134595328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).