5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-amine

C27H32N8O2 — CID 121406400

IUPAC5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-amine
SMILESCc1cccc2nc(N)nc(N3CCCCC3c3cc4nc5c(c(N6CCOCC6)n4n3)COCC5)c12
InChIInChI=1S/C27H32N8O2/c1-17-5-4-6-20-24(17)25(31-27(28)30-20)34-9-3-2-7-22(34)21-15-23-29-19-8-12-37-16-18(19)26(35(23)32-21)33-10-13-36-14-11-33/h4-6,15,22H,2-3,7-14,16H2,1H3,(H2,28,30,31)
InChIKeyKMJRHFGHFNVRLB-UHFFFAOYSA-N
MW500.61 g/mol
LogP3.20
Rot. Bonds3

About 5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-amine

5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-amine (PubChem CID 121406400) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-amine.

Molecular Properties

Compound Name5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-amine
PubChem CID121406400
Molecular FormulaC27H32N8O2
Molecular Weight500.61 g/mol
Exact Mass500.26
IUPAC Name5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-amine
SMILESCc1cccc2nc(N)nc(N3CCCCC3c3cc4nc5c(c(N6CCOCC6)n4n3)COCC5)c12
InChIInChI=1S/C27H32N8O2/c1-17-5-4-6-20-24(17)25(31-27(28)30-20)34-9-3-2-7-22(34)21-15-23-29-19-8-12-37-16-18(19)26(35(23)32-21)33-10-13-36-14-11-33/h4-6,15,22H,2-3,7-14,16H2,1H3,(H2,28,30,31)
InChIKeyKMJRHFGHFNVRLB-UHFFFAOYSA-N
XLogP3.20
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-amine?
The IUPAC name of 5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-amine (CID 121406400) is 5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-amine.
What is the SMILES notation for 5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-amine?
The canonical SMILES for 5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-amine is Cc1cccc2nc(N)nc(N3CCCCC3c3cc4nc5c(c(N6CCOCC6)n4n3)COCC5)c12.
What is the InChIKey of 5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-amine?
The InChIKey is KMJRHFGHFNVRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-17-5-4-6-20-24(17)25(31-27(28)30-20)34-9-3-2-7-22(34)21-15-23-29-19-8-12-37-16-18(19)26(35(23)32-21)33-10-13-36-14-11-33/h4-6,15,22H,2-3,7-14,16H2,1H3,(H2,28,30,31).
What are the key properties of 5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-amine?
5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-amine has a molecular weight of 500.61 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidin-1-yl]quinazolin-2-amine is sourced from PubChem (CID 121406400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).