6-fluoro-5-[1-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yloxy]-3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazole

C40H46FN11O2 — CID 166765077

IUPAC6-fluoro-5-[1-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yloxy]-3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazole
SMILESCC(CN1CCN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@@H]1C)Oc1cc2c(-c3ccnc(N4CCN[C@@H](C)C4)c3)n[nH]c2cc1F
InChIInChI=1S/C40H46FN11O2/c1-24-20-51(12-11-42-24)36-15-27(7-10-43-36)38-30-17-35(31(41)18-33(30)47-48-38)53-26(3)22-50-13-14-52(21-25(50)2)37-19-34(44-23-45-37)39-29-16-28(54-40(4)8-9-40)5-6-32(29)46-49-39/h5-7,10,15-19,23-26,42H,8-9,11-14,20-22H2,1-4H3,(H,46,49)(H,47,48)/t24-,25-,26?/m0/s1
InChIKeyVLMVECCKXMKYGJ-NPGWBMRXSA-N
MW731.88 g/mol
LogP5.80
Rot. Bonds10

About 6-fluoro-5-[1-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yloxy]-3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazole

6-fluoro-5-[1-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yloxy]-3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazole (PubChem CID 166765077) has the molecular formula C40H46FN11O2 and a molecular weight of 731.88 g/mol. Its IUPAC name is 6-fluoro-5-[1-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yloxy]-3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name6-fluoro-5-[1-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yloxy]-3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazole
PubChem CID166765077
Molecular FormulaC40H46FN11O2
Molecular Weight731.88 g/mol
Exact Mass731.38
IUPAC Name6-fluoro-5-[1-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yloxy]-3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazole
SMILESCC(CN1CCN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@@H]1C)Oc1cc2c(-c3ccnc(N4CCN[C@@H](C)C4)c3)n[nH]c2cc1F
InChIInChI=1S/C40H46FN11O2/c1-24-20-51(12-11-42-24)36-15-27(7-10-43-36)38-30-17-35(31(41)18-33(30)47-48-38)53-26(3)22-50-13-14-52(21-25(50)2)37-19-34(44-23-45-37)39-29-16-28(54-40(4)8-9-40)5-6-32(29)46-49-39/h5-7,10,15-19,23-26,42H,8-9,11-14,20-22H2,1-4H3,(H,46,49)(H,47,48)/t24-,25-,26?/m0/s1
InChIKeyVLMVECCKXMKYGJ-NPGWBMRXSA-N
XLogP5.80
TPSA136.24 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.88
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 6-fluoro-5-[1-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yloxy]-3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazole with MolForge

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Related Compounds

MLi-2
CID 78319901
3-[2-(Morpholin-4-Yl)pyridin-4-Yl]-5-[(Propan-2-Yl)oxy]-1h-Indazole
CID 90400979
N-[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]-5-[[(6S)-6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxamide
CID 56970264
N-[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]-5-[[(6R)-6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxamide
CID 59394091
5-Isopropoxy-3-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole
CID 90400782
N-[4-(2-morpholin-4-ylethoxy)phenyl]-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
CID 68290829
(2R)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
CID 78319902
(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
CID 78321156
4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]morpholine
CID 78321839
4-[4-(5-cyclopropyloxy-1H-indazol-3-yl)-2-pyridinyl]morpholine
CID 78322146
4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
CID 78323982
4-(4-(5-Methoxy-1H-indazol-3-yl)pyridin-2-yl)morpholine
CID 85472082

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[1-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yloxy]-3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazole?
The IUPAC name of 6-fluoro-5-[1-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yloxy]-3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazole (CID 166765077) is 6-fluoro-5-[1-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yloxy]-3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazole.
What is the SMILES notation for 6-fluoro-5-[1-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yloxy]-3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazole?
The canonical SMILES for 6-fluoro-5-[1-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yloxy]-3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazole is CC(CN1CCN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@@H]1C)Oc1cc2c(-c3ccnc(N4CCN[C@@H](C)C4)c3)n[nH]c2cc1F.
What is the InChIKey of 6-fluoro-5-[1-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yloxy]-3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazole?
The InChIKey is VLMVECCKXMKYGJ-NPGWBMRXSA-N. The full InChI is InChI=1S/C40H46FN11O2/c1-24-20-51(12-11-42-24)36-15-27(7-10-43-36)38-30-17-35(31(41)18-33(30)47-48-38)53-26(3)22-50-13-14-52(21-25(50)2)37-19-34(44-23-45-37)39-29-16-28(54-40(4)8-9-40)5-6-32(29)46-49-39/h5-7,10,15-19,23-26,42H,8-9,11-14,20-22H2,1-4H3,(H,46,49)(H,47,48)/t24-,25-,26?/m0/s1.
What are the key properties of 6-fluoro-5-[1-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yloxy]-3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazole?
6-fluoro-5-[1-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yloxy]-3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazole has a molecular weight of 731.88 g/mol, XLogP of 5.80, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[1-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yloxy]-3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazole is sourced from PubChem (CID 166765077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).