4-[4-[(6-cyano-2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid

C20H23N7O3 — CID 67038702

IUPAC4-[4-[(6-cyano-2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid
SMILESCc1nc(C#N)ccc1Nc1ncnc2c1OCCCN2C1CCN(C(=O)O)CC1
InChIInChI=1S/C20H23N7O3/c1-13-16(4-3-14(11-21)24-13)25-18-17-19(23-12-22-18)27(7-2-10-30-17)15-5-8-26(9-6-15)20(28)29/h3-4,12,15H,2,5-10H2,1H3,(H,28,29)(H,22,23,25)
InChIKeyAWAMENHOWBSCLM-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.53
Rot. Bonds3

About 4-[4-[(6-cyano-2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid

4-[4-[(6-cyano-2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid (PubChem CID 67038702) has the molecular formula C20H23N7O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 4-[4-[(6-cyano-2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(6-cyano-2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid
PubChem CID67038702
Molecular FormulaC20H23N7O3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Name4-[4-[(6-cyano-2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid
SMILESCc1nc(C#N)ccc1Nc1ncnc2c1OCCCN2C1CCN(C(=O)O)CC1
InChIInChI=1S/C20H23N7O3/c1-13-16(4-3-14(11-21)24-13)25-18-17-19(23-12-22-18)27(7-2-10-30-17)15-5-8-26(9-6-15)20(28)29/h3-4,12,15H,2,5-10H2,1H3,(H,28,29)(H,22,23,25)
InChIKeyAWAMENHOWBSCLM-UHFFFAOYSA-N
XLogP2.53
TPSA127.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[(6-cyano-2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6-cyano-2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[(6-cyano-2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid (CID 67038702) is 4-[4-[(6-cyano-2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(6-cyano-2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[(6-cyano-2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid is Cc1nc(C#N)ccc1Nc1ncnc2c1OCCCN2C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[4-[(6-cyano-2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid?
The InChIKey is AWAMENHOWBSCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3/c1-13-16(4-3-14(11-21)24-13)25-18-17-19(23-12-22-18)27(7-2-10-30-17)15-5-8-26(9-6-15)20(28)29/h3-4,12,15H,2,5-10H2,1H3,(H,28,29)(H,22,23,25).
What are the key properties of 4-[4-[(6-cyano-2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid?
4-[4-[(6-cyano-2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid has a molecular weight of 409.45 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6-cyano-2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67038702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).