methyl 2-[3-[[4-(aminomethyl)-1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate

C26H30F2N6O3 — CID 127046991

About methyl 2-[3-[[4-(aminomethyl)-1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate

methyl 2-[3-[[4-(aminomethyl)-1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate (PubChem CID 127046991) has the molecular formula C26H30F2N6O3 and a molecular weight of 512.56 g/mol. Its IUPAC name is methyl 2-[3-[[4-(aminomethyl)-1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[[4-(aminomethyl)-1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate
• PubChem CID: 127046991
• Molecular Formula: C26H30F2N6O3
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.23
• IUPAC Name: methyl 2-[3-[[4-(aminomethyl)-1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate
• SMILES: COC(=O)Cc1cccc(NC(=O)C2(CN)CCN(c3ncnc4[nH]c5c(c34)CC(F)(F)CC5)CC2)c1
• InChI: InChI=1S/C26H30F2N6O3/c1-37-20(35)12-16-3-2-4-17(11-16)32-24(36)25(14-29)7-9-34(10-8-25)23-21-18-13-26(27,28)6-5-19(18)33-22(21)30-15-31-23/h2-4,11,15H,5-10,12-14,29H2,1H3,(H,32,36)(H,30,31,33)
• InChIKey: GBGCCWYYTLPKCJ-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 126.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[4-(aminomethyl)-1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate?

The IUPAC name of methyl 2-[3-[[4-(aminomethyl)-1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate (CID 127046991) is methyl 2-[3-[[4-(aminomethyl)-1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate.

What is the SMILES notation for methyl 2-[3-[[4-(aminomethyl)-1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate?

The canonical SMILES for methyl 2-[3-[[4-(aminomethyl)-1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate is COC(=O)Cc1cccc(NC(=O)C2(CN)CCN(c3ncnc4[nH]c5c(c34)CC(F)(F)CC5)CC2)c1.

What is the InChIKey of methyl 2-[3-[[4-(aminomethyl)-1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate?

The InChIKey is GBGCCWYYTLPKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N6O3/c1-37-20(35)12-16-3-2-4-17(11-16)32-24(36)25(14-29)7-9-34(10-8-25)23-21-18-13-26(27,28)6-5-19(18)33-22(21)30-15-31-23/h2-4,11,15H,5-10,12-14,29H2,1H3,(H,32,36)(H,30,31,33).

What are the key properties of methyl 2-[3-[[4-(aminomethyl)-1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate?

methyl 2-[3-[[4-(aminomethyl)-1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate has a molecular weight of 512.56 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[4-(aminomethyl)-1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 127046991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).