N-[5-methyl-4-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide

C28H34N8O3S — CID 121396205

IUPACN-[5-methyl-4-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide
SMILESCc1cccc2nc(NS(C)(=O)=O)nc(N3CCCCC3c3cc4nc5c(c(N6CCOCC6)n4n3)CCC5)c12
InChIInChI=1S/C28H34N8O3S/c1-18-7-5-10-21-25(18)26(31-28(30-21)33-40(2,37)38)35-12-4-3-11-23(35)22-17-24-29-20-9-6-8-19(20)27(36(24)32-22)34-13-15-39-16-14-34/h5,7,10,17,23H,3-4,6,8-9,11-16H2,1-2H3,(H,30,31,33)
InChIKeyDPJYQKWQOSKFCO-UHFFFAOYSA-N
MW562.70 g/mol
LogP3.41
Rot. Bonds5

About N-[5-methyl-4-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide

N-[5-methyl-4-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide (PubChem CID 121396205) has the molecular formula C28H34N8O3S and a molecular weight of 562.70 g/mol. Its IUPAC name is N-[5-methyl-4-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-methyl-4-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide
PubChem CID121396205
Molecular FormulaC28H34N8O3S
Molecular Weight562.70 g/mol
Exact Mass562.25
IUPAC NameN-[5-methyl-4-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide
SMILESCc1cccc2nc(NS(C)(=O)=O)nc(N3CCCCC3c3cc4nc5c(c(N6CCOCC6)n4n3)CCC5)c12
InChIInChI=1S/C28H34N8O3S/c1-18-7-5-10-21-25(18)26(31-28(30-21)33-40(2,37)38)35-12-4-3-11-23(35)22-17-24-29-20-9-6-8-19(20)27(36(24)32-22)34-13-15-39-16-14-34/h5,7,10,17,23H,3-4,6,8-9,11-16H2,1-2H3,(H,30,31,33)
InChIKeyDPJYQKWQOSKFCO-UHFFFAOYSA-N
XLogP3.41
TPSA117.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.70
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[5-methyl-4-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-4-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide?
The IUPAC name of N-[5-methyl-4-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide (CID 121396205) is N-[5-methyl-4-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[5-methyl-4-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide?
The canonical SMILES for N-[5-methyl-4-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide is Cc1cccc2nc(NS(C)(=O)=O)nc(N3CCCCC3c3cc4nc5c(c(N6CCOCC6)n4n3)CCC5)c12.
What is the InChIKey of N-[5-methyl-4-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide?
The InChIKey is DPJYQKWQOSKFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O3S/c1-18-7-5-10-21-25(18)26(31-28(30-21)33-40(2,37)38)35-12-4-3-11-23(35)22-17-24-29-20-9-6-8-19(20)27(36(24)32-22)34-13-15-39-16-14-34/h5,7,10,17,23H,3-4,6,8-9,11-16H2,1-2H3,(H,30,31,33).
What are the key properties of N-[5-methyl-4-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide?
N-[5-methyl-4-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide has a molecular weight of 562.70 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-4-[2-(2-morpholin-4-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidin-1-yl]quinazolin-2-yl]methanesulfonamide is sourced from PubChem (CID 121396205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).