N-[4-chloro-6-[(3S,5R)-3-[4-[[3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-6-piperazin-1-yl-1H-indazol-4-yl]sulfanylmethyl]phenyl]-5-methylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine

C46H45ClF2N14S — CID 176566943

About N-[4-chloro-6-[(3S,5R)-3-[4-[[3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-6-piperazin-1-yl-1H-indazol-4-yl]sulfanylmethyl]phenyl]-5-methylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine

N-[4-chloro-6-[(3S,5R)-3-[4-[[3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-6-piperazin-1-yl-1H-indazol-4-yl]sulfanylmethyl]phenyl]-5-methylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine (PubChem CID 176566943) has the molecular formula C46H45ClF2N14S and a molecular weight of 899.48 g/mol. Its IUPAC name is N-[4-chloro-6-[(3S,5R)-3-[4-[[3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-6-piperazin-1-yl-1H-indazol-4-yl]sulfanylmethyl]phenyl]-5-methylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine.

Molecular Properties

• Compound Name: N-[4-chloro-6-[(3S,5R)-3-[4-[[3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-6-piperazin-1-yl-1H-indazol-4-yl]sulfanylmethyl]phenyl]-5-methylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine
• PubChem CID: 176566943
• Molecular Formula: C46H45ClF2N14S
• Molecular Weight: 899.48 g/mol
• Exact Mass: 898.33
• IUPAC Name: N-[4-chloro-6-[(3S,5R)-3-[4-[[3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-6-piperazin-1-yl-1H-indazol-4-yl]sulfanylmethyl]phenyl]-5-methylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine
• SMILES: Cc1cn2cc(Nc3n[nH]c4cc(N5CCNCC5)cc(SCc5ccc([C@H]6CN(c7cc(Cl)c8c(Nc9cc(F)c%10nn(C)cc%10c9)n[nH]c8c7)C[C@@H](C)N6)cc5)c34)cc(F)c2n1
• InChI: InChI=1S/C46H45ClF2N14S/c1-25-19-62(32-15-34(47)41-37(16-32)55-57-44(41)53-30-12-29-21-60(3)59-43(29)35(48)13-30)23-39(51-25)28-6-4-27(5-7-28)24-64-40-18-33(61-10-8-50-9-11-61)17-38-42(40)45(58-56-38)54-31-14-36(49)46-52-26(2)20-63(46)22-31/h4-7,12-18,20-22,25,39,50-51H,8-11,19,23-24H2,1-3H3,(H2,53,55,57)(H2,54,56,58)/t25-,39-/m1/s1
• InChIKey: HURYSPXIFNRCRN-IWIKFHKFSA-N
• XLogP: 8.94
• TPSA: 147.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	899.48
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-6-[(3S,5R)-3-[4-[[3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-6-piperazin-1-yl-1H-indazol-4-yl]sulfanylmethyl]phenyl]-5-methylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine?

The IUPAC name of N-[4-chloro-6-[(3S,5R)-3-[4-[[3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-6-piperazin-1-yl-1H-indazol-4-yl]sulfanylmethyl]phenyl]-5-methylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine (CID 176566943) is N-[4-chloro-6-[(3S,5R)-3-[4-[[3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-6-piperazin-1-yl-1H-indazol-4-yl]sulfanylmethyl]phenyl]-5-methylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine.

What is the SMILES notation for N-[4-chloro-6-[(3S,5R)-3-[4-[[3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-6-piperazin-1-yl-1H-indazol-4-yl]sulfanylmethyl]phenyl]-5-methylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine?

The canonical SMILES for N-[4-chloro-6-[(3S,5R)-3-[4-[[3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-6-piperazin-1-yl-1H-indazol-4-yl]sulfanylmethyl]phenyl]-5-methylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine is Cc1cn2cc(Nc3n[nH]c4cc(N5CCNCC5)cc(SCc5ccc([C@H]6CN(c7cc(Cl)c8c(Nc9cc(F)c%10nn(C)cc%10c9)n[nH]c8c7)C[C@@H](C)N6)cc5)c34)cc(F)c2n1.

What is the InChIKey of N-[4-chloro-6-[(3S,5R)-3-[4-[[3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-6-piperazin-1-yl-1H-indazol-4-yl]sulfanylmethyl]phenyl]-5-methylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine?

The InChIKey is HURYSPXIFNRCRN-IWIKFHKFSA-N. The full InChI is InChI=1S/C46H45ClF2N14S/c1-25-19-62(32-15-34(47)41-37(16-32)55-57-44(41)53-30-12-29-21-60(3)59-43(29)35(48)13-30)23-39(51-25)28-6-4-27(5-7-28)24-64-40-18-33(61-10-8-50-9-11-61)17-38-42(40)45(58-56-38)54-31-14-36(49)46-52-26(2)20-63(46)22-31/h4-7,12-18,20-22,25,39,50-51H,8-11,19,23-24H2,1-3H3,(H2,53,55,57)(H2,54,56,58)/t25-,39-/m1/s1.

What are the key properties of N-[4-chloro-6-[(3S,5R)-3-[4-[[3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-6-piperazin-1-yl-1H-indazol-4-yl]sulfanylmethyl]phenyl]-5-methylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine?

N-[4-chloro-6-[(3S,5R)-3-[4-[[3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-6-piperazin-1-yl-1H-indazol-4-yl]sulfanylmethyl]phenyl]-5-methylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine has a molecular weight of 899.48 g/mol, XLogP of 8.94, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-6-[(3S,5R)-3-[4-[[3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-6-piperazin-1-yl-1H-indazol-4-yl]sulfanylmethyl]phenyl]-5-methylpiperazin-1-yl]-1H-indazol-3-yl]-7-fluoro-2-methylindazol-5-amine is sourced from PubChem (CID 176566943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).