7-[[5-chloro-4-(4-morpholin-4-yl-2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-(N-(2,5-dichloropyrimidin-4-yl)-4-morpholin-4-yl-2-pyrazol-1-ylanilino)-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one

C46H45Cl3N14O3 — CID 87458077

IUPAC7-[[5-chloro-4-(4-morpholin-4-yl-2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-(N-(2,5-dichloropyrimidin-4-yl)-4-morpholin-4-yl-2-pyrazol-1-ylanilino)-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one
SMILESCC1(C)CCC(=O)N(N(c2ccc(N3CCOCC3)cc2-n2cccn2)c2nc(Cl)ncc2Cl)c2ccc(Nc3ncc(Cl)c(Nc4ccc(N5CCOCC5)cc4-n4cccn4)n3)cc21
InChIInChI=1S/C46H45Cl3N14O3/c1-46(2)12-11-41(64)62(63(43-35(48)29-50-44(49)57-43)38-10-7-32(59-19-23-66-24-20-59)27-40(38)61-16-4-14-53-61)37-9-5-30(25-33(37)46)54-45-51-28-34(47)42(56-45)55-36-8-6-31(58-17-21-65-22-18-58)26-39(36)60-15-3-13-52-60/h3-10,13-16,25-29H,11-12,17-24H2,1-2H3,(H2,51,54,55,56)
InChIKeyPZFRGRVLZPWPTR-UHFFFAOYSA-N
MW948.32 g/mol
LogP8.92
Rot. Bonds11

About 7-[[5-chloro-4-(4-morpholin-4-yl-2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-(N-(2,5-dichloropyrimidin-4-yl)-4-morpholin-4-yl-2-pyrazol-1-ylanilino)-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one

7-[[5-chloro-4-(4-morpholin-4-yl-2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-(N-(2,5-dichloropyrimidin-4-yl)-4-morpholin-4-yl-2-pyrazol-1-ylanilino)-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one (PubChem CID 87458077) has the molecular formula C46H45Cl3N14O3 and a molecular weight of 948.32 g/mol. Its IUPAC name is 7-[[5-chloro-4-(4-morpholin-4-yl-2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-(N-(2,5-dichloropyrimidin-4-yl)-4-morpholin-4-yl-2-pyrazol-1-ylanilino)-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[[5-chloro-4-(4-morpholin-4-yl-2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-(N-(2,5-dichloropyrimidin-4-yl)-4-morpholin-4-yl-2-pyrazol-1-ylanilino)-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one
PubChem CID87458077
Molecular FormulaC46H45Cl3N14O3
Molecular Weight948.32 g/mol
Exact Mass946.29
IUPAC Name7-[[5-chloro-4-(4-morpholin-4-yl-2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-(N-(2,5-dichloropyrimidin-4-yl)-4-morpholin-4-yl-2-pyrazol-1-ylanilino)-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one
SMILESCC1(C)CCC(=O)N(N(c2ccc(N3CCOCC3)cc2-n2cccn2)c2nc(Cl)ncc2Cl)c2ccc(Nc3ncc(Cl)c(Nc4ccc(N5CCOCC5)cc4-n4cccn4)n3)cc21
InChIInChI=1S/C46H45Cl3N14O3/c1-46(2)12-11-41(64)62(63(43-35(48)29-50-44(49)57-43)38-10-7-32(59-19-23-66-24-20-59)27-40(38)61-16-4-14-53-61)37-9-5-30(25-33(37)46)54-45-51-28-34(47)42(56-45)55-36-8-6-31(58-17-21-65-22-18-58)26-39(36)60-15-3-13-52-60/h3-10,13-16,25-29H,11-12,17-24H2,1-2H3,(H2,51,54,55,56)
InChIKeyPZFRGRVLZPWPTR-UHFFFAOYSA-N
XLogP8.92
TPSA159.75 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.32
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 7-[[5-chloro-4-(4-morpholin-4-yl-2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-(N-(2,5-dichloropyrimidin-4-yl)-4-morpholin-4-yl-2-pyrazol-1-ylanilino)-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-4-(4-morpholin-4-yl-2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-(N-(2,5-dichloropyrimidin-4-yl)-4-morpholin-4-yl-2-pyrazol-1-ylanilino)-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one?
The IUPAC name of 7-[[5-chloro-4-(4-morpholin-4-yl-2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-(N-(2,5-dichloropyrimidin-4-yl)-4-morpholin-4-yl-2-pyrazol-1-ylanilino)-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one (CID 87458077) is 7-[[5-chloro-4-(4-morpholin-4-yl-2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-(N-(2,5-dichloropyrimidin-4-yl)-4-morpholin-4-yl-2-pyrazol-1-ylanilino)-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one.
What is the SMILES notation for 7-[[5-chloro-4-(4-morpholin-4-yl-2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-(N-(2,5-dichloropyrimidin-4-yl)-4-morpholin-4-yl-2-pyrazol-1-ylanilino)-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one?
The canonical SMILES for 7-[[5-chloro-4-(4-morpholin-4-yl-2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-(N-(2,5-dichloropyrimidin-4-yl)-4-morpholin-4-yl-2-pyrazol-1-ylanilino)-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one is CC1(C)CCC(=O)N(N(c2ccc(N3CCOCC3)cc2-n2cccn2)c2nc(Cl)ncc2Cl)c2ccc(Nc3ncc(Cl)c(Nc4ccc(N5CCOCC5)cc4-n4cccn4)n3)cc21.
What is the InChIKey of 7-[[5-chloro-4-(4-morpholin-4-yl-2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-(N-(2,5-dichloropyrimidin-4-yl)-4-morpholin-4-yl-2-pyrazol-1-ylanilino)-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one?
The InChIKey is PZFRGRVLZPWPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45Cl3N14O3/c1-46(2)12-11-41(64)62(63(43-35(48)29-50-44(49)57-43)38-10-7-32(59-19-23-66-24-20-59)27-40(38)61-16-4-14-53-61)37-9-5-30(25-33(37)46)54-45-51-28-34(47)42(56-45)55-36-8-6-31(58-17-21-65-22-18-58)26-39(36)60-15-3-13-52-60/h3-10,13-16,25-29H,11-12,17-24H2,1-2H3,(H2,51,54,55,56).
What are the key properties of 7-[[5-chloro-4-(4-morpholin-4-yl-2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-(N-(2,5-dichloropyrimidin-4-yl)-4-morpholin-4-yl-2-pyrazol-1-ylanilino)-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one?
7-[[5-chloro-4-(4-morpholin-4-yl-2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-(N-(2,5-dichloropyrimidin-4-yl)-4-morpholin-4-yl-2-pyrazol-1-ylanilino)-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one has a molecular weight of 948.32 g/mol, XLogP of 8.92, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-chloro-4-(4-morpholin-4-yl-2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-(N-(2,5-dichloropyrimidin-4-yl)-4-morpholin-4-yl-2-pyrazol-1-ylanilino)-5,5-dimethyl-3,4-dihydro-1-benzazepin-2-one is sourced from PubChem (CID 87458077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).