(Z)-N'-(aminomethyl)-2-cyano-N-[6-[3-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinolin-2-yl]-2-pyridinyl]-3-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]-3-(methylideneamino)prop-2-enimidamide

C45H39F2N15O2S — CID 130419022

About (Z)-N'-(aminomethyl)-2-cyano-N-[6-[3-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinolin-2-yl]-2-pyridinyl]-3-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]-3-(methylideneamino)prop-2-enimidamide

(Z)-N'-(aminomethyl)-2-cyano-N-[6-[3-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinolin-2-yl]-2-pyridinyl]-3-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]-3-(methylideneamino)prop-2-enimidamide (PubChem CID 130419022) has the molecular formula C45H39F2N15O2S and a molecular weight of 891.97 g/mol. Its IUPAC name is (Z)-N'-(aminomethyl)-2-cyano-N-[6-[3-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinolin-2-yl]-2-pyridinyl]-3-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]-3-(methylideneamino)prop-2-enimidamide.

Molecular Properties

• Compound Name: (Z)-N'-(aminomethyl)-2-cyano-N-[6-[3-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinolin-2-yl]-2-pyridinyl]-3-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]-3-(methylideneamino)prop-2-enimidamide
• PubChem CID: 130419022
• Molecular Formula: C45H39F2N15O2S
• Molecular Weight: 891.97 g/mol
• Exact Mass: 891.31
• IUPAC Name: (Z)-N'-(aminomethyl)-2-cyano-N-[6-[3-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinolin-2-yl]-2-pyridinyl]-3-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]-3-(methylideneamino)prop-2-enimidamide
• SMILES: C=N/C(N[C@@H](C)c1cc2cccc(F)c2nc1-c1ccccc1S(C)(=O)=O)=C(C#N)\C(=N/CN)Nc1cccc(-c2nc3c(F)cccc3cc2[C@H](C)Nc2nc(N)nc(N)c2C#N)n1
• InChI: InChI=1S/C45H39F2N15O2S/c1-23(28-18-25-10-7-13-32(46)37(25)59-39(28)27-12-5-6-16-35(27)65(4,63)64)55-42(53-3)31(21-49)43(54-22-50)58-36-17-9-15-34(57-36)40-29(19-26-11-8-14-33(47)38(26)60-40)24(2)56-44-30(20-48)41(51)61-45(52)62-44/h5-19,23-24,55H,3,22,50H2,1-2,4H3,(H,54,57,58)(H5,51,52,56,61,62)/b42-31+/t23-,24-/m0/s1
• InChIKey: WKUYLHIVGVJYQM-HOMICRELSA-N
• XLogP: 6.71
• TPSA: 285.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	891.97
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N'-(aminomethyl)-2-cyano-N-[6-[3-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinolin-2-yl]-2-pyridinyl]-3-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]-3-(methylideneamino)prop-2-enimidamide?

The IUPAC name of (Z)-N'-(aminomethyl)-2-cyano-N-[6-[3-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinolin-2-yl]-2-pyridinyl]-3-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]-3-(methylideneamino)prop-2-enimidamide (CID 130419022) is (Z)-N'-(aminomethyl)-2-cyano-N-[6-[3-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinolin-2-yl]-2-pyridinyl]-3-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]-3-(methylideneamino)prop-2-enimidamide.

What is the SMILES notation for (Z)-N'-(aminomethyl)-2-cyano-N-[6-[3-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinolin-2-yl]-2-pyridinyl]-3-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]-3-(methylideneamino)prop-2-enimidamide?

The canonical SMILES for (Z)-N'-(aminomethyl)-2-cyano-N-[6-[3-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinolin-2-yl]-2-pyridinyl]-3-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]-3-(methylideneamino)prop-2-enimidamide is C=N/C(N[C@@H](C)c1cc2cccc(F)c2nc1-c1ccccc1S(C)(=O)=O)=C(C#N)\C(=N/CN)Nc1cccc(-c2nc3c(F)cccc3cc2[C@H](C)Nc2nc(N)nc(N)c2C#N)n1.

What is the InChIKey of (Z)-N'-(aminomethyl)-2-cyano-N-[6-[3-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinolin-2-yl]-2-pyridinyl]-3-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]-3-(methylideneamino)prop-2-enimidamide?

The InChIKey is WKUYLHIVGVJYQM-HOMICRELSA-N. The full InChI is InChI=1S/C45H39F2N15O2S/c1-23(28-18-25-10-7-13-32(46)37(25)59-39(28)27-12-5-6-16-35(27)65(4,63)64)55-42(53-3)31(21-49)43(54-22-50)58-36-17-9-15-34(57-36)40-29(19-26-11-8-14-33(47)38(26)60-40)24(2)56-44-30(20-48)41(51)61-45(52)62-44/h5-19,23-24,55H,3,22,50H2,1-2,4H3,(H,54,57,58)(H5,51,52,56,61,62)/b42-31+/t23-,24-/m0/s1.

What are the key properties of (Z)-N'-(aminomethyl)-2-cyano-N-[6-[3-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinolin-2-yl]-2-pyridinyl]-3-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]-3-(methylideneamino)prop-2-enimidamide?

(Z)-N'-(aminomethyl)-2-cyano-N-[6-[3-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinolin-2-yl]-2-pyridinyl]-3-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]-3-(methylideneamino)prop-2-enimidamide has a molecular weight of 891.97 g/mol, XLogP of 6.71, 13 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N'-(aminomethyl)-2-cyano-N-[6-[3-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinolin-2-yl]-2-pyridinyl]-3-[[(1S)-1-[8-fluoro-2-(2-methylsulfonylphenyl)quinolin-3-yl]ethyl]amino]-3-(methylideneamino)prop-2-enimidamide is sourced from PubChem (CID 130419022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).