5,11-dimethyl-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

C28H33N7O2 — CID 118684153

IUPAC5,11-dimethyl-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)ncc21
InChIInChI=1S/C28H33N7O2/c1-32-24-6-4-3-5-23(24)27(36)33(2)25-19-29-28(31-26(25)32)30-20-7-9-21(10-8-20)34-13-11-22(12-14-34)35-15-17-37-18-16-35/h3-10,19,22H,11-18H2,1-2H3,(H,29,30,31)
InChIKeyRCMMDXYFBGENBH-UHFFFAOYSA-N
MW499.62 g/mol
LogP3.88
Rot. Bonds4

About 5,11-dimethyl-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

5,11-dimethyl-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 118684153) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 5,11-dimethyl-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5,11-dimethyl-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID118684153
Molecular FormulaC28H33N7O2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Name5,11-dimethyl-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)ncc21
InChIInChI=1S/C28H33N7O2/c1-32-24-6-4-3-5-23(24)27(36)33(2)25-19-29-28(31-26(25)32)30-20-7-9-21(10-8-20)34-13-11-22(12-14-34)35-15-17-37-18-16-35/h3-10,19,22H,11-18H2,1-2H3,(H,29,30,31)
InChIKeyRCMMDXYFBGENBH-UHFFFAOYSA-N
XLogP3.88
TPSA77.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5,11-dimethyl-3-(3-morpholin-4-ylanilino)pyrimido[5,4-b][1,4]benzodiazepin-6-one
CID 86268637
4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide
CID 129162811
5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 57340661
(6aR)-5-methyl-2-(4-morpholin-4-ylanilino)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
CID 118687440
15-[4-(4-hydroxypiperidin-1-yl)anilino]-2-methyl-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one
CID 86267609
1-cyclopentyl-2-ethyl-4-methyl-7-(4-morpholin-4-ylanilino)pyrimido[5,4-e][1,2,4]triazin-3-one
CID 69187487
5,11-dimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 118684131
5-methyl-2-(4-morpholin-4-ylanilino)-8-propyl-7H-pteridin-6-one
CID 129212841
sodium acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide
CID 164942192
5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 158410845
11-cyclopentyl-5-methyl-2-[4-(2-propoxyethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 166046517
sodium [4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide
CID 164942185

Frequently Asked Questions

What is the IUPAC name of 5,11-dimethyl-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 5,11-dimethyl-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 118684153) is 5,11-dimethyl-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5,11-dimethyl-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5,11-dimethyl-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)ncc21.
What is the InChIKey of 5,11-dimethyl-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is RCMMDXYFBGENBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-32-24-6-4-3-5-23(24)27(36)33(2)25-19-29-28(31-26(25)32)30-20-7-9-21(10-8-20)34-13-11-22(12-14-34)35-15-17-37-18-16-35/h3-10,19,22H,11-18H2,1-2H3,(H,29,30,31).
What are the key properties of 5,11-dimethyl-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
5,11-dimethyl-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 499.62 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dimethyl-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 118684153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).