5,8,11-trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

C22H26N8O — CID 90431723

IUPAC5,8,11-trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3cnn(C4CCNCC4)c3)nc1N2C
InChIInChI=1S/C22H26N8O/c1-14-4-5-18-17(10-14)21(31)29(3)19-12-24-22(27-20(19)28(18)2)26-15-11-25-30(13-15)16-6-8-23-9-7-16/h4-5,10-13,16,23H,6-9H2,1-3H3,(H,24,26,27)
InChIKeyZCMHJDURJOAFBQ-UHFFFAOYSA-N
MW418.51 g/mol
LogP3.01
Rot. Bonds3

About 5,8,11-trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

5,8,11-trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 90431723) has the molecular formula C22H26N8O and a molecular weight of 418.51 g/mol. Its IUPAC name is 5,8,11-trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5,8,11-trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID90431723
Molecular FormulaC22H26N8O
Molecular Weight418.51 g/mol
Exact Mass418.22
IUPAC Name5,8,11-trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3cnn(C4CCNCC4)c3)nc1N2C
InChIInChI=1S/C22H26N8O/c1-14-4-5-18-17(10-14)21(31)29(3)19-12-24-22(27-20(19)28(18)2)26-15-11-25-30(13-15)16-6-8-23-9-7-16/h4-5,10-13,16,23H,6-9H2,1-3H3,(H,24,26,27)
InChIKeyZCMHJDURJOAFBQ-UHFFFAOYSA-N
XLogP3.01
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5,8,11-trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 5,8,11-trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 90431723) is 5,8,11-trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5,8,11-trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5,8,11-trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is Cc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3cnn(C4CCNCC4)c3)nc1N2C.
What is the InChIKey of 5,8,11-trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is ZCMHJDURJOAFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O/c1-14-4-5-18-17(10-14)21(31)29(3)19-12-24-22(27-20(19)28(18)2)26-15-11-25-30(13-15)16-6-8-23-9-7-16/h4-5,10-13,16,23H,6-9H2,1-3H3,(H,24,26,27).
What are the key properties of 5,8,11-trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
5,8,11-trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 418.51 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,11-trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 90431723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).