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

C22H26N8O — CID 86267817

IUPAC4,5,11-trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCc1nc(Nc2cnn(C3CCNCC3)c2)nc2c1N(C)C(=O)c1ccccc1N2C
InChIInChI=1S/C22H26N8O/c1-14-19-20(28(2)18-7-5-4-6-17(18)21(31)29(19)3)27-22(25-14)26-15-12-24-30(13-15)16-8-10-23-11-9-16/h4-7,12-13,16,23H,8-11H2,1-3H3,(H,25,26,27)
InChIKeyLJORJQJUACCUBV-UHFFFAOYSA-N
MW418.51 g/mol
LogP3.01
Rot. Bonds3

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

4,5,11-trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 86267817) has the molecular formula C22H26N8O and a molecular weight of 418.51 g/mol. Its IUPAC name is 4,5,11-trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name4,5,11-trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID86267817
Molecular FormulaC22H26N8O
Molecular Weight418.51 g/mol
Exact Mass418.22
IUPAC Name4,5,11-trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCc1nc(Nc2cnn(C3CCNCC3)c2)nc2c1N(C)C(=O)c1ccccc1N2C
InChIInChI=1S/C22H26N8O/c1-14-19-20(28(2)18-7-5-4-6-17(18)21(31)29(19)3)27-22(25-14)26-15-12-24-30(13-15)16-8-10-23-11-9-16/h4-7,12-13,16,23H,8-11H2,1-3H3,(H,25,26,27)
InChIKeyLJORJQJUACCUBV-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 4,5,11-trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 4,5,11-trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 86267817) is 4,5,11-trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 4,5,11-trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 4,5,11-trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is Cc1nc(Nc2cnn(C3CCNCC3)c2)nc2c1N(C)C(=O)c1ccccc1N2C.
What is the InChIKey of 4,5,11-trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is LJORJQJUACCUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O/c1-14-19-20(28(2)18-7-5-4-6-17(18)21(31)29(19)3)27-22(25-14)26-15-12-24-30(13-15)16-8-10-23-11-9-16/h4-7,12-13,16,23H,8-11H2,1-3H3,(H,25,26,27).
What are the key properties of 4,5,11-trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
4,5,11-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 4,5,11-trimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 86267817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).