3-[4-[2-[(cyclobutylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]cyclopentan-1-amine

C63H74N14O2 — CID 91246803

IUPAC3-[4-[2-[(cyclobutylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]cyclopentan-1-amine
SMILESCc1nc2ncc(-c3ccc4c(c3)CN(c3nc(CNC5CCC(C6CN(c7nc(CNC8CCC8)nc8c7CC(C)(C)CC8)Cc7cc(-c8cnc9nc(C)[nH]c9c8)ccc7O6)C5)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1
InChIInChI=1S/C63H74N14O2/c1-36-68-51-25-41(29-66-58(51)70-36)38-11-14-53-43(22-38)33-76(20-21-78-53)60-47-27-62(3,4)18-16-49(47)72-57(74-60)32-65-46-13-10-40(24-46)55-35-77(61-48-28-63(5,6)19-17-50(48)73-56(75-61)31-64-45-8-7-9-45)34-44-23-39(12-15-54(44)79-55)42-26-52-59(67-30-42)71-37(2)69-52/h11-12,14-15,22-23,25-26,29-30,40,45-46,55,64-65H,7-10,13,16-21,24,27-28,31-35H2,1-6H3,(H,66,68,70)(H,67,69,71)
InChIKeyJUCNPOXTAOUGAL-UHFFFAOYSA-N
MW1059.38 g/mol
LogP10.56
Rot. Bonds11

About 3-[4-[2-[(cyclobutylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]cyclopentan-1-amine

3-[4-[2-[(cyclobutylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]cyclopentan-1-amine (PubChem CID 91246803) has the molecular formula C63H74N14O2 and a molecular weight of 1059.38 g/mol. Its IUPAC name is 3-[4-[2-[(cyclobutylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]cyclopentan-1-amine.

Molecular Properties

Compound Name3-[4-[2-[(cyclobutylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]cyclopentan-1-amine
PubChem CID91246803
Molecular FormulaC63H74N14O2
Molecular Weight1059.38 g/mol
Exact Mass1058.61
IUPAC Name3-[4-[2-[(cyclobutylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]cyclopentan-1-amine
SMILESCc1nc2ncc(-c3ccc4c(c3)CN(c3nc(CNC5CCC(C6CN(c7nc(CNC8CCC8)nc8c7CC(C)(C)CC8)Cc7cc(-c8cnc9nc(C)[nH]c9c8)ccc7O6)C5)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1
InChIInChI=1S/C63H74N14O2/c1-36-68-51-25-41(29-66-58(51)70-36)38-11-14-53-43(22-38)33-76(20-21-78-53)60-47-27-62(3,4)18-16-49(47)72-57(74-60)32-65-46-13-10-40(24-46)55-35-77(61-48-28-63(5,6)19-17-50(48)73-56(75-61)31-64-45-8-7-9-45)34-44-23-39(12-15-54(44)79-55)42-26-52-59(67-30-42)71-37(2)69-52/h11-12,14-15,22-23,25-26,29-30,40,45-46,55,64-65H,7-10,13,16-21,24,27-28,31-35H2,1-6H3,(H,66,68,70)(H,67,69,71)
InChIKeyJUCNPOXTAOUGAL-UHFFFAOYSA-N
XLogP10.56
TPSA183.70 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.38
LogP ≤ 510.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 3-[4-[2-[(cyclobutylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]cyclopentan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(cyclobutylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]cyclopentan-1-amine?
The IUPAC name of 3-[4-[2-[(cyclobutylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]cyclopentan-1-amine (CID 91246803) is 3-[4-[2-[(cyclobutylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]cyclopentan-1-amine.
What is the SMILES notation for 3-[4-[2-[(cyclobutylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]cyclopentan-1-amine?
The canonical SMILES for 3-[4-[2-[(cyclobutylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]cyclopentan-1-amine is Cc1nc2ncc(-c3ccc4c(c3)CN(c3nc(CNC5CCC(C6CN(c7nc(CNC8CCC8)nc8c7CC(C)(C)CC8)Cc7cc(-c8cnc9nc(C)[nH]c9c8)ccc7O6)C5)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1.
What is the InChIKey of 3-[4-[2-[(cyclobutylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]cyclopentan-1-amine?
The InChIKey is JUCNPOXTAOUGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H74N14O2/c1-36-68-51-25-41(29-66-58(51)70-36)38-11-14-53-43(22-38)33-76(20-21-78-53)60-47-27-62(3,4)18-16-49(47)72-57(74-60)32-65-46-13-10-40(24-46)55-35-77(61-48-28-63(5,6)19-17-50(48)73-56(75-61)31-64-45-8-7-9-45)34-44-23-39(12-15-54(44)79-55)42-26-52-59(67-30-42)71-37(2)69-52/h11-12,14-15,22-23,25-26,29-30,40,45-46,55,64-65H,7-10,13,16-21,24,27-28,31-35H2,1-6H3,(H,66,68,70)(H,67,69,71).
What are the key properties of 3-[4-[2-[(cyclobutylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]cyclopentan-1-amine?
3-[4-[2-[(cyclobutylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]cyclopentan-1-amine has a molecular weight of 1059.38 g/mol, XLogP of 10.56, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(cyclobutylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N-[[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]cyclopentan-1-amine is sourced from PubChem (CID 91246803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).