2-methyl-N-[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]-7-[1-methyl-6-[2-morpholin-4-yl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-4-yl]indazol-3-yl]indazol-5-amine

C50H45F3N16O2 — CID 129022756

IUPAC2-methyl-N-[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]-7-[1-methyl-6-[2-morpholin-4-yl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-4-yl]indazol-3-yl]indazol-5-amine
SMILESCn1cc2cc(Nc3cc(-c4ccc5cnn(C)c5c4)nc(N4CCOCC4)n3)cc(-c3nn(C)c4cc(-c5cc(Nc6ccc(-c7ncc(C(F)(F)F)[nH]7)cc6)nc(N6CCOCC6)n5)ccc34)c2n1
InChIInChI=1S/C50H45F3N16O2/c1-65-28-33-20-35(57-44-25-38(58-49(62-44)69-14-18-71-19-15-69)30-4-5-32-26-55-66(2)40(32)21-30)23-37(45(33)63-65)46-36-11-8-31(22-41(36)67(3)64-46)39-24-43(61-48(59-39)68-12-16-70-17-13-68)56-34-9-6-29(7-10-34)47-54-27-42(60-47)50(51,52)53/h4-11,20-28H,12-19H2,1-3H3,(H,54,60)(H,56,59,61)(H,57,58,62)
InChIKeySRSRYIQNSAGCAO-UHFFFAOYSA-N
MW959.01 g/mol
LogP8.50
Rot. Bonds10

About 2-methyl-N-[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]-7-[1-methyl-6-[2-morpholin-4-yl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-4-yl]indazol-3-yl]indazol-5-amine

2-methyl-N-[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]-7-[1-methyl-6-[2-morpholin-4-yl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-4-yl]indazol-3-yl]indazol-5-amine (PubChem CID 129022756) has the molecular formula C50H45F3N16O2 and a molecular weight of 959.01 g/mol. Its IUPAC name is 2-methyl-N-[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]-7-[1-methyl-6-[2-morpholin-4-yl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-4-yl]indazol-3-yl]indazol-5-amine.

Molecular Properties

Compound Name2-methyl-N-[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]-7-[1-methyl-6-[2-morpholin-4-yl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-4-yl]indazol-3-yl]indazol-5-amine
PubChem CID129022756
Molecular FormulaC50H45F3N16O2
Molecular Weight959.01 g/mol
Exact Mass958.39
IUPAC Name2-methyl-N-[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]-7-[1-methyl-6-[2-morpholin-4-yl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-4-yl]indazol-3-yl]indazol-5-amine
SMILESCn1cc2cc(Nc3cc(-c4ccc5cnn(C)c5c4)nc(N4CCOCC4)n3)cc(-c3nn(C)c4cc(-c5cc(Nc6ccc(-c7ncc(C(F)(F)F)[nH]7)cc6)nc(N6CCOCC6)n5)ccc34)c2n1
InChIInChI=1S/C50H45F3N16O2/c1-65-28-33-20-35(57-44-25-38(58-49(62-44)69-14-18-71-19-15-69)30-4-5-32-26-55-66(2)40(32)21-30)23-37(45(33)63-65)46-36-11-8-31(22-41(36)67(3)64-46)39-24-43(61-48(59-39)68-12-16-70-17-13-68)56-34-9-6-29(7-10-34)47-54-27-42(60-47)50(51,52)53/h4-11,20-28H,12-19H2,1-3H3,(H,54,60)(H,56,59,61)(H,57,58,62)
InChIKeySRSRYIQNSAGCAO-UHFFFAOYSA-N
XLogP8.50
TPSA182.70 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.01
LogP ≤ 58.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 2-methyl-N-[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]-7-[1-methyl-6-[2-morpholin-4-yl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-4-yl]indazol-3-yl]indazol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]-7-[1-methyl-6-[2-morpholin-4-yl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-4-yl]indazol-3-yl]indazol-5-amine?
The IUPAC name of 2-methyl-N-[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]-7-[1-methyl-6-[2-morpholin-4-yl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-4-yl]indazol-3-yl]indazol-5-amine (CID 129022756) is 2-methyl-N-[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]-7-[1-methyl-6-[2-morpholin-4-yl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-4-yl]indazol-3-yl]indazol-5-amine.
What is the SMILES notation for 2-methyl-N-[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]-7-[1-methyl-6-[2-morpholin-4-yl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-4-yl]indazol-3-yl]indazol-5-amine?
The canonical SMILES for 2-methyl-N-[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]-7-[1-methyl-6-[2-morpholin-4-yl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-4-yl]indazol-3-yl]indazol-5-amine is Cn1cc2cc(Nc3cc(-c4ccc5cnn(C)c5c4)nc(N4CCOCC4)n3)cc(-c3nn(C)c4cc(-c5cc(Nc6ccc(-c7ncc(C(F)(F)F)[nH]7)cc6)nc(N6CCOCC6)n5)ccc34)c2n1.
What is the InChIKey of 2-methyl-N-[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]-7-[1-methyl-6-[2-morpholin-4-yl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-4-yl]indazol-3-yl]indazol-5-amine?
The InChIKey is SRSRYIQNSAGCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45F3N16O2/c1-65-28-33-20-35(57-44-25-38(58-49(62-44)69-14-18-71-19-15-69)30-4-5-32-26-55-66(2)40(32)21-30)23-37(45(33)63-65)46-36-11-8-31(22-41(36)67(3)64-46)39-24-43(61-48(59-39)68-12-16-70-17-13-68)56-34-9-6-29(7-10-34)47-54-27-42(60-47)50(51,52)53/h4-11,20-28H,12-19H2,1-3H3,(H,54,60)(H,56,59,61)(H,57,58,62).
What are the key properties of 2-methyl-N-[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]-7-[1-methyl-6-[2-morpholin-4-yl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-4-yl]indazol-3-yl]indazol-5-amine?
2-methyl-N-[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]-7-[1-methyl-6-[2-morpholin-4-yl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-4-yl]indazol-3-yl]indazol-5-amine has a molecular weight of 959.01 g/mol, XLogP of 8.50, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]-7-[1-methyl-6-[2-morpholin-4-yl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-4-yl]indazol-3-yl]indazol-5-amine is sourced from PubChem (CID 129022756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).