4-N-(1-adamantyl)-6-[[4-[1-[4-[[5-chloro-4-[4-[[5-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]indazol-1-yl]methyl]phenyl]-6-[(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C78H87ClF6N19O5P3 — CID 155180111

IUPAC4-N-(1-adamantyl)-6-[[4-[1-[4-[[5-chloro-4-[4-[[5-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]indazol-1-yl]methyl]phenyl]-6-[(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CCN(Cc4nc(Nc5ccc(P(C)(C)=O)cc5)nc(NC56CC7CC(CC(C7)C5)C6)c4C(F)(F)F)CC3)CC2)ccc1Nc1nc(Nc2ncc(P(C)(C)=O)nc2OC)c(Cl)c(-c2ccc(Cn3ncc4cc(Nc5nc(Nc6ccc(P(C)(C)=O)cc6)ncc5C(F)(F)F)ccc43)cc2)n1
InChIInChI=1S/C78H87ClF6N19O5P3/c1-108-63-37-56(102-27-25-55(26-28-102)103-31-29-101(30-32-103)45-61-65(78(83,84)85)69(100-76-38-47-33-48(39-76)35-49(34-47)40-76)98-74(93-61)91-53-15-21-58(22-16-53)111(5,6)106)18-23-60(63)92-75-95-67(66(79)70(99-75)96-71-72(109-2)94-64(43-86-71)112(7,8)107)50-11-9-46(10-12-50)44-104-62-24-17-54(36-51(62)41-88-104)89-68-59(77(80,81)82)42-87-73(97-68)90-52-13-19-57(20-14-52)110(3,4)105/h9-24,36-37,41-43,47-49,55H,25-35,38-40,44-45H2,1-8H3,(H2,87,89,90,97)(H2,91,93,98,100)(H2,86,92,95,96,99)
InChIKeyRANNVOPZFMFCLW-UHFFFAOYSA-N
MW1613.04 g/mol
LogP16.25
Rot. Bonds24

About 4-N-(1-adamantyl)-6-[[4-[1-[4-[[5-chloro-4-[4-[[5-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]indazol-1-yl]methyl]phenyl]-6-[(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-(1-adamantyl)-6-[[4-[1-[4-[[5-chloro-4-[4-[[5-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]indazol-1-yl]methyl]phenyl]-6-[(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 155180111) has the molecular formula C78H87ClF6N19O5P3 and a molecular weight of 1613.04 g/mol. Its IUPAC name is 4-N-(1-adamantyl)-6-[[4-[1-[4-[[5-chloro-4-[4-[[5-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]indazol-1-yl]methyl]phenyl]-6-[(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1-adamantyl)-6-[[4-[1-[4-[[5-chloro-4-[4-[[5-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]indazol-1-yl]methyl]phenyl]-6-[(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID155180111
Molecular FormulaC78H87ClF6N19O5P3
Molecular Weight1613.04 g/mol
Exact Mass1611.59
IUPAC Name4-N-(1-adamantyl)-6-[[4-[1-[4-[[5-chloro-4-[4-[[5-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]indazol-1-yl]methyl]phenyl]-6-[(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CCN(Cc4nc(Nc5ccc(P(C)(C)=O)cc5)nc(NC56CC7CC(CC(C7)C5)C6)c4C(F)(F)F)CC3)CC2)ccc1Nc1nc(Nc2ncc(P(C)(C)=O)nc2OC)c(Cl)c(-c2ccc(Cn3ncc4cc(Nc5nc(Nc6ccc(P(C)(C)=O)cc6)ncc5C(F)(F)F)ccc43)cc2)n1
InChIInChI=1S/C78H87ClF6N19O5P3/c1-108-63-37-56(102-27-25-55(26-28-102)103-31-29-101(30-32-103)45-61-65(78(83,84)85)69(100-76-38-47-33-48(39-76)35-49(34-47)40-76)98-74(93-61)91-53-15-21-58(22-16-53)111(5,6)106)18-23-60(63)92-75-95-67(66(79)70(99-75)96-71-72(109-2)94-64(43-86-71)112(7,8)107)50-11-9-46(10-12-50)44-104-62-24-17-54(36-51(62)41-88-104)89-68-59(77(80,81)82)42-87-73(97-68)90-52-13-19-57(20-14-52)110(3,4)105/h9-24,36-37,41-43,47-49,55H,25-35,38-40,44-45H2,1-8H3,(H2,87,89,90,97)(H2,91,93,98,100)(H2,86,92,95,96,99)
InChIKeyRANNVOPZFMFCLW-UHFFFAOYSA-N
XLogP16.25
TPSA272.51 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001613.04
LogP ≤ 516.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-N-(1-adamantyl)-6-[[4-[1-[4-[[5-chloro-4-[4-[[5-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]indazol-1-yl]methyl]phenyl]-6-[(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1-adamantyl)-6-[[4-[1-[4-[[5-chloro-4-[4-[[5-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]indazol-1-yl]methyl]phenyl]-6-[(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1-adamantyl)-6-[[4-[1-[4-[[5-chloro-4-[4-[[5-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]indazol-1-yl]methyl]phenyl]-6-[(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 155180111) is 4-N-(1-adamantyl)-6-[[4-[1-[4-[[5-chloro-4-[4-[[5-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]indazol-1-yl]methyl]phenyl]-6-[(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1-adamantyl)-6-[[4-[1-[4-[[5-chloro-4-[4-[[5-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]indazol-1-yl]methyl]phenyl]-6-[(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1-adamantyl)-6-[[4-[1-[4-[[5-chloro-4-[4-[[5-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]indazol-1-yl]methyl]phenyl]-6-[(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCN(Cc4nc(Nc5ccc(P(C)(C)=O)cc5)nc(NC56CC7CC(CC(C7)C5)C6)c4C(F)(F)F)CC3)CC2)ccc1Nc1nc(Nc2ncc(P(C)(C)=O)nc2OC)c(Cl)c(-c2ccc(Cn3ncc4cc(Nc5nc(Nc6ccc(P(C)(C)=O)cc6)ncc5C(F)(F)F)ccc43)cc2)n1.
What is the InChIKey of 4-N-(1-adamantyl)-6-[[4-[1-[4-[[5-chloro-4-[4-[[5-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]indazol-1-yl]methyl]phenyl]-6-[(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is RANNVOPZFMFCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H87ClF6N19O5P3/c1-108-63-37-56(102-27-25-55(26-28-102)103-31-29-101(30-32-103)45-61-65(78(83,84)85)69(100-76-38-47-33-48(39-76)35-49(34-47)40-76)98-74(93-61)91-53-15-21-58(22-16-53)111(5,6)106)18-23-60(63)92-75-95-67(66(79)70(99-75)96-71-72(109-2)94-64(43-86-71)112(7,8)107)50-11-9-46(10-12-50)44-104-62-24-17-54(36-51(62)41-88-104)89-68-59(77(80,81)82)42-87-73(97-68)90-52-13-19-57(20-14-52)110(3,4)105/h9-24,36-37,41-43,47-49,55H,25-35,38-40,44-45H2,1-8H3,(H2,87,89,90,97)(H2,91,93,98,100)(H2,86,92,95,96,99).
What are the key properties of 4-N-(1-adamantyl)-6-[[4-[1-[4-[[5-chloro-4-[4-[[5-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]indazol-1-yl]methyl]phenyl]-6-[(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-(1-adamantyl)-6-[[4-[1-[4-[[5-chloro-4-[4-[[5-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]indazol-1-yl]methyl]phenyl]-6-[(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 1613.04 g/mol, XLogP of 16.25, 24 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-adamantyl)-6-[[4-[1-[4-[[5-chloro-4-[4-[[5-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]indazol-1-yl]methyl]phenyl]-6-[(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155180111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).