4-[2-[1-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-7-[[2-ethyl-3-fluoro-6-[(E)-prop-1-enyl]phenyl]methyl]-N-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine

C43H59F2N9 — CID 170622285

About 4-[2-[1-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-7-[[2-ethyl-3-fluoro-6-[(E)-prop-1-enyl]phenyl]methyl]-N-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine

4-[2-[1-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-7-[[2-ethyl-3-fluoro-6-[(E)-prop-1-enyl]phenyl]methyl]-N-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine (PubChem CID 170622285) has the molecular formula C43H59F2N9 and a molecular weight of 740.00 g/mol. Its IUPAC name is 4-[2-[1-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-7-[[2-ethyl-3-fluoro-6-[(E)-prop-1-enyl]phenyl]methyl]-N-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-[1-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-7-[[2-ethyl-3-fluoro-6-[(E)-prop-1-enyl]phenyl]methyl]-N-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
• PubChem CID: 170622285
• Molecular Formula: C43H59F2N9
• Molecular Weight: 740.00 g/mol
• Exact Mass: 739.49
• IUPAC Name: 4-[2-[1-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-7-[[2-ethyl-3-fluoro-6-[(E)-prop-1-enyl]phenyl]methyl]-N-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
• SMILES: C/C=C/c1ccc(F)c(CC)c1CN1CCc2c(nc(NC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCCn3nc(C(C)N4C5CCCC4CC5)cc3C2)C1
• InChI: InChI=1S/C43H59F2N9/c1-4-9-30-12-15-38(45)35(5-2)37(30)26-50-21-16-36-40(27-50)47-42(46-28-43-17-7-19-52(43)24-31(44)23-43)48-41(36)51-18-8-20-53-34(25-51)22-39(49-53)29(3)54-32-10-6-11-33(54)14-13-32/h4,9,12,15,22,29,31-33H,5-8,10-11,13-14,16-21,23-28H2,1-3H3,(H,46,47,48)/b9-4+/t29?,31-,32?,33?,43+/m1/s1
• InChIKey: SETFREYRKQRHOO-NEURXQSDSA-N
• XLogP: 7.44
• TPSA: 68.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.00
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-7-[[2-ethyl-3-fluoro-6-[(E)-prop-1-enyl]phenyl]methyl]-N-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine?

The IUPAC name of 4-[2-[1-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-7-[[2-ethyl-3-fluoro-6-[(E)-prop-1-enyl]phenyl]methyl]-N-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine (CID 170622285) is 4-[2-[1-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-7-[[2-ethyl-3-fluoro-6-[(E)-prop-1-enyl]phenyl]methyl]-N-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine.

What is the SMILES notation for 4-[2-[1-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-7-[[2-ethyl-3-fluoro-6-[(E)-prop-1-enyl]phenyl]methyl]-N-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine?

The canonical SMILES for 4-[2-[1-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-7-[[2-ethyl-3-fluoro-6-[(E)-prop-1-enyl]phenyl]methyl]-N-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine is C/C=C/c1ccc(F)c(CC)c1CN1CCc2c(nc(NC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCCn3nc(C(C)N4C5CCCC4CC5)cc3C2)C1.

What is the InChIKey of 4-[2-[1-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-7-[[2-ethyl-3-fluoro-6-[(E)-prop-1-enyl]phenyl]methyl]-N-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine?

The InChIKey is SETFREYRKQRHOO-NEURXQSDSA-N. The full InChI is InChI=1S/C43H59F2N9/c1-4-9-30-12-15-38(45)35(5-2)37(30)26-50-21-16-36-40(27-50)47-42(46-28-43-17-7-19-52(43)24-31(44)23-43)48-41(36)51-18-8-20-53-34(25-51)22-39(49-53)29(3)54-32-10-6-11-33(54)14-13-32/h4,9,12,15,22,29,31-33H,5-8,10-11,13-14,16-21,23-28H2,1-3H3,(H,46,47,48)/b9-4+/t29?,31-,32?,33?,43+/m1/s1.

What are the key properties of 4-[2-[1-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-7-[[2-ethyl-3-fluoro-6-[(E)-prop-1-enyl]phenyl]methyl]-N-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine?

4-[2-[1-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-7-[[2-ethyl-3-fluoro-6-[(E)-prop-1-enyl]phenyl]methyl]-N-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine has a molecular weight of 740.00 g/mol, XLogP of 7.44, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-7-[[2-ethyl-3-fluoro-6-[(E)-prop-1-enyl]phenyl]methyl]-N-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 170622285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).