6-[1-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine

C27H29N7 — CID 24863072

IUPAC6-[1-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine
SMILESCNc1ncc2cc(-c3c(C)ccc4c(Nc5cc(C(C)(C)C)nn5C)nccc34)ccc2n1
InChIInChI=1S/C27H29N7/c1-16-7-9-20-19(24(16)17-8-10-21-18(13-17)15-30-26(28-5)31-21)11-12-29-25(20)32-23-14-22(27(2,3)4)33-34(23)6/h7-15H,1-6H3,(H,29,32)(H,28,30,31)
InChIKeyMRKUZTPMEBRBGD-UHFFFAOYSA-N
MW451.58 g/mol
LogP5.97
Rot. Bonds4

About 6-[1-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine

6-[1-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine (PubChem CID 24863072) has the molecular formula C27H29N7 and a molecular weight of 451.58 g/mol. Its IUPAC name is 6-[1-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine.

Molecular Properties

Compound Name6-[1-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine
PubChem CID24863072
Molecular FormulaC27H29N7
Molecular Weight451.58 g/mol
Exact Mass451.25
IUPAC Name6-[1-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine
SMILESCNc1ncc2cc(-c3c(C)ccc4c(Nc5cc(C(C)(C)C)nn5C)nccc34)ccc2n1
InChIInChI=1S/C27H29N7/c1-16-7-9-20-19(24(16)17-8-10-21-18(13-17)15-30-26(28-5)31-21)11-12-29-25(20)32-23-14-22(27(2,3)4)33-34(23)6/h7-15H,1-6H3,(H,29,32)(H,28,30,31)
InChIKeyMRKUZTPMEBRBGD-UHFFFAOYSA-N
XLogP5.97
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.58
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine?
The IUPAC name of 6-[1-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine (CID 24863072) is 6-[1-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine.
What is the SMILES notation for 6-[1-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine?
The canonical SMILES for 6-[1-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine is CNc1ncc2cc(-c3c(C)ccc4c(Nc5cc(C(C)(C)C)nn5C)nccc34)ccc2n1.
What is the InChIKey of 6-[1-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine?
The InChIKey is MRKUZTPMEBRBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7/c1-16-7-9-20-19(24(16)17-8-10-21-18(13-17)15-30-26(28-5)31-21)11-12-29-25(20)32-23-14-22(27(2,3)4)33-34(23)6/h7-15H,1-6H3,(H,29,32)(H,28,30,31).
What are the key properties of 6-[1-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine?
6-[1-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine has a molecular weight of 451.58 g/mol, XLogP of 5.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine is sourced from PubChem (CID 24863072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).