5-[(7-chloro-10-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)methyl]pyrimidine-2,4-diamine

C17H19ClN6S — CID 11003295

IUPAC5-[(7-chloro-10-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)methyl]pyrimidine-2,4-diamine
SMILESCSc1c2n(c3cc(Cl)ccc13)CCN(Cc1cnc(N)nc1N)C2
InChIInChI=1S/C17H19ClN6S/c1-25-15-12-3-2-11(18)6-13(12)24-5-4-23(9-14(15)24)8-10-7-21-17(20)22-16(10)19/h2-3,6-7H,4-5,8-9H2,1H3,(H4,19,20,21,22)
InChIKeyIDRYQRLCJXCFLM-UHFFFAOYSA-N
MW374.90 g/mol
LogP2.99
Rot. Bonds3

About 5-[(7-chloro-10-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)methyl]pyrimidine-2,4-diamine

5-[(7-chloro-10-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 11003295) has the molecular formula C17H19ClN6S and a molecular weight of 374.90 g/mol. Its IUPAC name is 5-[(7-chloro-10-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(7-chloro-10-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)methyl]pyrimidine-2,4-diamine
PubChem CID11003295
Molecular FormulaC17H19ClN6S
Molecular Weight374.90 g/mol
Exact Mass374.11
IUPAC Name5-[(7-chloro-10-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)methyl]pyrimidine-2,4-diamine
SMILESCSc1c2n(c3cc(Cl)ccc13)CCN(Cc1cnc(N)nc1N)C2
InChIInChI=1S/C17H19ClN6S/c1-25-15-12-3-2-11(18)6-13(12)24-5-4-23(9-14(15)24)8-10-7-21-17(20)22-16(10)19/h2-3,6-7H,4-5,8-9H2,1H3,(H4,19,20,21,22)
InChIKeyIDRYQRLCJXCFLM-UHFFFAOYSA-N
XLogP2.99
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.90
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(7-chloro-10-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(7-chloro-10-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)methyl]pyrimidine-2,4-diamine (CID 11003295) is 5-[(7-chloro-10-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(7-chloro-10-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(7-chloro-10-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)methyl]pyrimidine-2,4-diamine is CSc1c2n(c3cc(Cl)ccc13)CCN(Cc1cnc(N)nc1N)C2.
What is the InChIKey of 5-[(7-chloro-10-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is IDRYQRLCJXCFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6S/c1-25-15-12-3-2-11(18)6-13(12)24-5-4-23(9-14(15)24)8-10-7-21-17(20)22-16(10)19/h2-3,6-7H,4-5,8-9H2,1H3,(H4,19,20,21,22).
What are the key properties of 5-[(7-chloro-10-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)methyl]pyrimidine-2,4-diamine?
5-[(7-chloro-10-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 374.90 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-chloro-10-methylsulfanyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11003295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).