2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-6-[(3S,5R)-3-[2-[(2S,6R)-4-[2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidin-6-yl]-6-methylpiperazin-2-yl]ethyl]-5-methylpiperazin-1-yl]-N-methylquinazoline-4-carboxamide

C46H49FN14O3 — CID 168976791

IUPAC2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-6-[(3S,5R)-3-[2-[(2S,6R)-4-[2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidin-6-yl]-6-methylpiperazin-2-yl]ethyl]-5-methylpiperazin-1-yl]-N-methylquinazoline-4-carboxamide
SMILESCNC(=O)c1nc(-c2cc3cn(C)nc3c(F)c2O)nc2ccc(N3C[C@H](CC[C@H]4CN(c5ccc6nc(-c7cc8cn(C)nc8c(C)c7O)ncc6n5)C[C@@H](C)N4)N[C@H](C)C3)cc12
InChIInChI=1S/C46H49FN14O3/c1-23-17-60(30-9-10-34-31(15-30)41(46(64)48-4)55-45(53-34)33-14-27-20-59(6)57-40(27)38(47)43(33)63)21-28(50-23)7-8-29-22-61(18-24(2)51-29)37-12-11-35-36(52-37)16-49-44(54-35)32-13-26-19-58(5)56-39(26)25(3)42(32)62/h9-16,19-20,23-24,28-29,50-51,62-63H,7-8,17-18,21-22H2,1-6H3,(H,48,64)/t23-,24-,28+,29+/m1/s1
InChIKeyLNKDWAHULLXQQL-YQHHHJOQSA-N
MW864.99 g/mol
LogP5.11
Rot. Bonds8

About 2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-6-[(3S,5R)-3-[2-[(2S,6R)-4-[2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidin-6-yl]-6-methylpiperazin-2-yl]ethyl]-5-methylpiperazin-1-yl]-N-methylquinazoline-4-carboxamide

2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-6-[(3S,5R)-3-[2-[(2S,6R)-4-[2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidin-6-yl]-6-methylpiperazin-2-yl]ethyl]-5-methylpiperazin-1-yl]-N-methylquinazoline-4-carboxamide (PubChem CID 168976791) has the molecular formula C46H49FN14O3 and a molecular weight of 864.99 g/mol. Its IUPAC name is 2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-6-[(3S,5R)-3-[2-[(2S,6R)-4-[2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidin-6-yl]-6-methylpiperazin-2-yl]ethyl]-5-methylpiperazin-1-yl]-N-methylquinazoline-4-carboxamide.

Molecular Properties

Compound Name2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-6-[(3S,5R)-3-[2-[(2S,6R)-4-[2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidin-6-yl]-6-methylpiperazin-2-yl]ethyl]-5-methylpiperazin-1-yl]-N-methylquinazoline-4-carboxamide
PubChem CID168976791
Molecular FormulaC46H49FN14O3
Molecular Weight864.99 g/mol
Exact Mass864.41
IUPAC Name2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-6-[(3S,5R)-3-[2-[(2S,6R)-4-[2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidin-6-yl]-6-methylpiperazin-2-yl]ethyl]-5-methylpiperazin-1-yl]-N-methylquinazoline-4-carboxamide
SMILESCNC(=O)c1nc(-c2cc3cn(C)nc3c(F)c2O)nc2ccc(N3C[C@H](CC[C@H]4CN(c5ccc6nc(-c7cc8cn(C)nc8c(C)c7O)ncc6n5)C[C@@H](C)N4)N[C@H](C)C3)cc12
InChIInChI=1S/C46H49FN14O3/c1-23-17-60(30-9-10-34-31(15-30)41(46(64)48-4)55-45(53-34)33-14-27-20-59(6)57-40(27)38(47)43(33)63)21-28(50-23)7-8-29-22-61(18-24(2)51-29)37-12-11-35-36(52-37)16-49-44(54-35)32-13-26-19-58(5)56-39(26)25(3)42(32)62/h9-16,19-20,23-24,28-29,50-51,62-63H,7-8,17-18,21-22H2,1-6H3,(H,48,64)/t23-,24-,28+,29+/m1/s1
InChIKeyLNKDWAHULLXQQL-YQHHHJOQSA-N
XLogP5.11
TPSA200.19 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.99
LogP ≤ 55.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-6-[(3S,5R)-3-[2-[(2S,6R)-4-[2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidin-6-yl]-6-methylpiperazin-2-yl]ethyl]-5-methylpiperazin-1-yl]-N-methylquinazoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-6-[(3S,5R)-3-[2-[(2S,6R)-4-[2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidin-6-yl]-6-methylpiperazin-2-yl]ethyl]-5-methylpiperazin-1-yl]-N-methylquinazoline-4-carboxamide?
The IUPAC name of 2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-6-[(3S,5R)-3-[2-[(2S,6R)-4-[2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidin-6-yl]-6-methylpiperazin-2-yl]ethyl]-5-methylpiperazin-1-yl]-N-methylquinazoline-4-carboxamide (CID 168976791) is 2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-6-[(3S,5R)-3-[2-[(2S,6R)-4-[2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidin-6-yl]-6-methylpiperazin-2-yl]ethyl]-5-methylpiperazin-1-yl]-N-methylquinazoline-4-carboxamide.
What is the SMILES notation for 2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-6-[(3S,5R)-3-[2-[(2S,6R)-4-[2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidin-6-yl]-6-methylpiperazin-2-yl]ethyl]-5-methylpiperazin-1-yl]-N-methylquinazoline-4-carboxamide?
The canonical SMILES for 2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-6-[(3S,5R)-3-[2-[(2S,6R)-4-[2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidin-6-yl]-6-methylpiperazin-2-yl]ethyl]-5-methylpiperazin-1-yl]-N-methylquinazoline-4-carboxamide is CNC(=O)c1nc(-c2cc3cn(C)nc3c(F)c2O)nc2ccc(N3C[C@H](CC[C@H]4CN(c5ccc6nc(-c7cc8cn(C)nc8c(C)c7O)ncc6n5)C[C@@H](C)N4)N[C@H](C)C3)cc12.
What is the InChIKey of 2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-6-[(3S,5R)-3-[2-[(2S,6R)-4-[2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidin-6-yl]-6-methylpiperazin-2-yl]ethyl]-5-methylpiperazin-1-yl]-N-methylquinazoline-4-carboxamide?
The InChIKey is LNKDWAHULLXQQL-YQHHHJOQSA-N. The full InChI is InChI=1S/C46H49FN14O3/c1-23-17-60(30-9-10-34-31(15-30)41(46(64)48-4)55-45(53-34)33-14-27-20-59(6)57-40(27)38(47)43(33)63)21-28(50-23)7-8-29-22-61(18-24(2)51-29)37-12-11-35-36(52-37)16-49-44(54-35)32-13-26-19-58(5)56-39(26)25(3)42(32)62/h9-16,19-20,23-24,28-29,50-51,62-63H,7-8,17-18,21-22H2,1-6H3,(H,48,64)/t23-,24-,28+,29+/m1/s1.
What are the key properties of 2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-6-[(3S,5R)-3-[2-[(2S,6R)-4-[2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidin-6-yl]-6-methylpiperazin-2-yl]ethyl]-5-methylpiperazin-1-yl]-N-methylquinazoline-4-carboxamide?
2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-6-[(3S,5R)-3-[2-[(2S,6R)-4-[2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidin-6-yl]-6-methylpiperazin-2-yl]ethyl]-5-methylpiperazin-1-yl]-N-methylquinazoline-4-carboxamide has a molecular weight of 864.99 g/mol, XLogP of 5.11, 8 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-6-hydroxy-2-methylindazol-5-yl)-6-[(3S,5R)-3-[2-[(2S,6R)-4-[2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidin-6-yl]-6-methylpiperazin-2-yl]ethyl]-5-methylpiperazin-1-yl]-N-methylquinazoline-4-carboxamide is sourced from PubChem (CID 168976791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).