4-amino-N-[[3-[7-[(1S)-1-[[6-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide

C43H39Cl2N17O — CID 138602684

About 4-amino-N-[[3-[7-[(1S)-1-[[6-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide

4-amino-N-[[3-[7-[(1S)-1-[[6-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide (PubChem CID 138602684) has the molecular formula C43H39Cl2N17O and a molecular weight of 880.81 g/mol. Its IUPAC name is 4-amino-N-[[3-[7-[(1S)-1-[[6-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[[3-[7-[(1S)-1-[[6-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide
• PubChem CID: 138602684
• Molecular Formula: C43H39Cl2N17O
• Molecular Weight: 880.81 g/mol
• Exact Mass: 879.29
• IUPAC Name: 4-amino-N-[[3-[7-[(1S)-1-[[6-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide
• SMILES: C[C@H](Nc1ncnc(N)c1C(=O)N(C)Cc1cccc(-c2nn3c(Cl)cnc3cc2[C@H](C)Nc2ncnc(N)c2-c2cnn(C)c2)c1)c1cc2ncc(Cl)n2nc1-c1ccccc1
• InChI: InChI=1S/C43H39Cl2N17O/c1-23(29-14-33-48-17-31(44)61(33)57-37(29)26-10-6-5-7-11-26)56-42-36(40(47)51-22-53-42)43(63)59(3)19-25-9-8-12-27(13-25)38-30(15-34-49-18-32(45)62(34)58-38)24(2)55-41-35(39(46)50-21-52-41)28-16-54-60(4)20-28/h5-18,20-24H,19H2,1-4H3,(H3,46,50,52,55)(H3,47,51,53,56)/t23-,24-/m0/s1
• InChIKey: WETNKBFBPMPRTJ-ZEQRLZLVSA-N
• XLogP: 7.18
• TPSA: 226.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.81
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[3-[7-[(1S)-1-[[6-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide?

The IUPAC name of 4-amino-N-[[3-[7-[(1S)-1-[[6-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide (CID 138602684) is 4-amino-N-[[3-[7-[(1S)-1-[[6-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide.

What is the SMILES notation for 4-amino-N-[[3-[7-[(1S)-1-[[6-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide?

The canonical SMILES for 4-amino-N-[[3-[7-[(1S)-1-[[6-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide is C[C@H](Nc1ncnc(N)c1C(=O)N(C)Cc1cccc(-c2nn3c(Cl)cnc3cc2[C@H](C)Nc2ncnc(N)c2-c2cnn(C)c2)c1)c1cc2ncc(Cl)n2nc1-c1ccccc1.

What is the InChIKey of 4-amino-N-[[3-[7-[(1S)-1-[[6-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide?

The InChIKey is WETNKBFBPMPRTJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C43H39Cl2N17O/c1-23(29-14-33-48-17-31(44)61(33)57-37(29)26-10-6-5-7-11-26)56-42-36(40(47)51-22-53-42)43(63)59(3)19-25-9-8-12-27(13-25)38-30(15-34-49-18-32(45)62(34)58-38)24(2)55-41-35(39(46)50-21-52-41)28-16-54-60(4)20-28/h5-18,20-24H,19H2,1-4H3,(H3,46,50,52,55)(H3,47,51,53,56)/t23-,24-/m0/s1.

What are the key properties of 4-amino-N-[[3-[7-[(1S)-1-[[6-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide?

4-amino-N-[[3-[7-[(1S)-1-[[6-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide has a molecular weight of 880.81 g/mol, XLogP of 7.18, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[[3-[7-[(1S)-1-[[6-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 138602684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).