1-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]-2-methylpropan-2-ol

C18H22ClN7O — CID 66822142

IUPAC1-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]-2-methylpropan-2-ol
SMILESCC(Nc1ncnc(N)n1)c1cc2cccc(Cl)c2nc1NCC(C)(C)O
InChIInChI=1S/C18H22ClN7O/c1-10(24-17-23-9-22-16(20)26-17)12-7-11-5-4-6-13(19)14(11)25-15(12)21-8-18(2,3)27/h4-7,9-10,27H,8H2,1-3H3,(H,21,25)(H3,20,22,23,24,26)
InChIKeyQNAFVEZZFRSCTM-UHFFFAOYSA-N
MW387.88 g/mol
LogP3.01
Rot. Bonds6

About 1-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]-2-methylpropan-2-ol

1-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]-2-methylpropan-2-ol (PubChem CID 66822142) has the molecular formula C18H22ClN7O and a molecular weight of 387.88 g/mol. Its IUPAC name is 1-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]-2-methylpropan-2-ol
PubChem CID66822142
Molecular FormulaC18H22ClN7O
Molecular Weight387.88 g/mol
Exact Mass387.16
IUPAC Name1-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]-2-methylpropan-2-ol
SMILESCC(Nc1ncnc(N)n1)c1cc2cccc(Cl)c2nc1NCC(C)(C)O
InChIInChI=1S/C18H22ClN7O/c1-10(24-17-23-9-22-16(20)26-17)12-7-11-5-4-6-13(19)14(11)25-15(12)21-8-18(2,3)27/h4-7,9-10,27H,8H2,1-3H3,(H,21,25)(H3,20,22,23,24,26)
InChIKeyQNAFVEZZFRSCTM-UHFFFAOYSA-N
XLogP3.01
TPSA121.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.88
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]-2-methylpropan-2-ol (CID 66822142) is 1-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]-2-methylpropan-2-ol is CC(Nc1ncnc(N)n1)c1cc2cccc(Cl)c2nc1NCC(C)(C)O.
What is the InChIKey of 1-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]-2-methylpropan-2-ol?
The InChIKey is QNAFVEZZFRSCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN7O/c1-10(24-17-23-9-22-16(20)26-17)12-7-11-5-4-6-13(19)14(11)25-15(12)21-8-18(2,3)27/h4-7,9-10,27H,8H2,1-3H3,(H,21,25)(H3,20,22,23,24,26).
What are the key properties of 1-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]-2-methylpropan-2-ol?
1-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]-2-methylpropan-2-ol has a molecular weight of 387.88 g/mol, XLogP of 3.01, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]-2-methylpropan-2-ol is sourced from PubChem (CID 66822142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).