2-cyclopropyl-N-[2-(4-methylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C21H31N5S — CID 133287208

IUPAC2-cyclopropyl-N-[2-(4-methylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCC(CNc1nc(C2CC2)nc2sc3c(c12)CCCC3)N1CCN(C)CC1
InChIInChI=1S/C21H31N5S/c1-14(26-11-9-25(2)10-12-26)13-22-20-18-16-5-3-4-6-17(16)27-21(18)24-19(23-20)15-7-8-15/h14-15H,3-13H2,1-2H3,(H,22,23,24)
InChIKeyVXAQBMXQAMJDCK-UHFFFAOYSA-N
MW385.58 g/mol
LogP3.50
Rot. Bonds5

About 2-cyclopropyl-N-[2-(4-methylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

2-cyclopropyl-N-[2-(4-methylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 133287208) has the molecular formula C21H31N5S and a molecular weight of 385.58 g/mol. Its IUPAC name is 2-cyclopropyl-N-[2-(4-methylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-cyclopropyl-N-[2-(4-methylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID133287208
Molecular FormulaC21H31N5S
Molecular Weight385.58 g/mol
Exact Mass385.23
IUPAC Name2-cyclopropyl-N-[2-(4-methylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCC(CNc1nc(C2CC2)nc2sc3c(c12)CCCC3)N1CCN(C)CC1
InChIInChI=1S/C21H31N5S/c1-14(26-11-9-25(2)10-12-26)13-22-20-18-16-5-3-4-6-17(16)27-21(18)24-19(23-20)15-7-8-15/h14-15H,3-13H2,1-2H3,(H,22,23,24)
InChIKeyVXAQBMXQAMJDCK-UHFFFAOYSA-N
XLogP3.50
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-methylpiperazin-1-yl)propyl]-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133289524
2-cyclopropyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133296002
N-[2-(4-ethylpiperazin-1-yl)propyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 60505676
(10-cyclopropyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)hydrazine
CID 62252703
N-methyl-10-(4-methylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 63487286
(2-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine
CID 62251771
N-methyl-2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 65334670
2-methyl-N-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 722208
2-cyclopropyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 52897218
2-cyclopropyl-N-[1-(oxolan-3-yloxy)propan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133348442
2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55038211
3-chloro-5-cyclopropyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
CID 24712197

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[2-(4-methylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-cyclopropyl-N-[2-(4-methylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 133287208) is 2-cyclopropyl-N-[2-(4-methylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-cyclopropyl-N-[2-(4-methylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-cyclopropyl-N-[2-(4-methylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CC(CNc1nc(C2CC2)nc2sc3c(c12)CCCC3)N1CCN(C)CC1.
What is the InChIKey of 2-cyclopropyl-N-[2-(4-methylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is VXAQBMXQAMJDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5S/c1-14(26-11-9-25(2)10-12-26)13-22-20-18-16-5-3-4-6-17(16)27-21(18)24-19(23-20)15-7-8-15/h14-15H,3-13H2,1-2H3,(H,22,23,24).
What are the key properties of 2-cyclopropyl-N-[2-(4-methylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
2-cyclopropyl-N-[2-(4-methylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 385.58 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[2-(4-methylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 133287208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).