ethyl 2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]pyridine-3-carboxylate

C27H31ClN6O2 — CID 166872806

About ethyl 2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]pyridine-3-carboxylate

ethyl 2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 166872806) has the molecular formula C27H31ClN6O2 and a molecular weight of 507.04 g/mol. Its IUPAC name is ethyl 2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]pyridine-3-carboxylate
• PubChem CID: 166872806
• Molecular Formula: C27H31ClN6O2
• Molecular Weight: 507.04 g/mol
• Exact Mass: 506.22
• IUPAC Name: ethyl 2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1cccnc1Nc1nc(Nc2ccc3c(c2)CCC(N2CCCC2)CC3)ncc1Cl
• InChI: InChI=1S/C27H31ClN6O2/c1-2-36-26(35)22-6-5-13-29-24(22)32-25-23(28)17-30-27(33-25)31-20-10-7-18-8-11-21(12-9-19(18)16-20)34-14-3-4-15-34/h5-7,10,13,16-17,21H,2-4,8-9,11-12,14-15H2,1H3,(H2,29,30,31,32,33)
• InChIKey: WKJWDWWLUTZONZ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.04
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]pyridine-3-carboxylate?

The IUPAC name of ethyl 2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 166872806) is ethyl 2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]pyridine-3-carboxylate?

The canonical SMILES for ethyl 2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]pyridine-3-carboxylate is CCOC(=O)c1cccnc1Nc1nc(Nc2ccc3c(c2)CCC(N2CCCC2)CC3)ncc1Cl.

What is the InChIKey of ethyl 2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]pyridine-3-carboxylate?

The InChIKey is WKJWDWWLUTZONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O2/c1-2-36-26(35)22-6-5-13-29-24(22)32-25-23(28)17-30-27(33-25)31-20-10-7-18-8-11-21(12-9-19(18)16-20)34-14-3-4-15-34/h5-7,10,13,16-17,21H,2-4,8-9,11-12,14-15H2,1H3,(H2,29,30,31,32,33).

What are the key properties of ethyl 2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]pyridine-3-carboxylate?

ethyl 2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 507.04 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 166872806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).