tert-butyl 5-chloro-6-fluoro-4-[[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methyl]indazole-1-carboxylate

C39H48ClFN8O5 — CID 157023389

IUPACtert-butyl 5-chloro-6-fluoro-4-[[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methyl]indazole-1-carboxylate
SMILESCN1CCc2c(cccc2Oc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3c(n2)N(Cc2c(Cl)c(F)cc4c2cnn4C(=O)OC(C)(C)C)CCC3)C1
InChIInChI=1S/C39H48ClFN8O5/c1-38(2,3)53-36(50)47-18-16-46(17-19-47)33-26-11-9-14-48(34(26)44-35(43-33)52-31-12-8-10-24-22-45(7)15-13-25(24)31)23-28-27-21-42-49(37(51)54-39(4,5)6)30(27)20-29(41)32(28)40/h8,10,12,20-21H,9,11,13-19,22-23H2,1-7H3
InChIKeyHRIDFMWMDCIDGZ-UHFFFAOYSA-N
MW763.32 g/mol
LogP7.19
Rot. Bonds5

About tert-butyl 5-chloro-6-fluoro-4-[[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methyl]indazole-1-carboxylate

tert-butyl 5-chloro-6-fluoro-4-[[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methyl]indazole-1-carboxylate (PubChem CID 157023389) has the molecular formula C39H48ClFN8O5 and a molecular weight of 763.32 g/mol. Its IUPAC name is tert-butyl 5-chloro-6-fluoro-4-[[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-6-fluoro-4-[[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methyl]indazole-1-carboxylate
PubChem CID157023389
Molecular FormulaC39H48ClFN8O5
Molecular Weight763.32 g/mol
Exact Mass762.34
IUPAC Nametert-butyl 5-chloro-6-fluoro-4-[[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methyl]indazole-1-carboxylate
SMILESCN1CCc2c(cccc2Oc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3c(n2)N(Cc2c(Cl)c(F)cc4c2cnn4C(=O)OC(C)(C)C)CCC3)C1
InChIInChI=1S/C39H48ClFN8O5/c1-38(2,3)53-36(50)47-18-16-46(17-19-47)33-26-11-9-14-48(34(26)44-35(43-33)52-31-12-8-10-24-22-45(7)15-13-25(24)31)23-28-27-21-42-49(37(51)54-39(4,5)6)30(27)20-29(41)32(28)40/h8,10,12,20-21H,9,11,13-19,22-23H2,1-7H3
InChIKeyHRIDFMWMDCIDGZ-UHFFFAOYSA-N
XLogP7.19
TPSA118.39 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.32
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 5-chloro-6-fluoro-4-[[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methyl]indazole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 167140000
tert-butyl 5-chloro-4-[[3-cyano-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]oxy]-6-fluoroindazole-1-carboxylate
CID 175385451
1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 166819540
tert-butyl 4-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)piperazine-1-carboxylate
CID 69420021
tert-butyl 4-[7-benzyl-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 134326031
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
tert-butyl 4-[8-chloro-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 155233295
tert-butyl 4-[7-benzyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 158570309
tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 134325648
tert-butyl 5-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67376135
tert-butyl 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[7-benzyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 159548901
tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 138638222

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-6-fluoro-4-[[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-chloro-6-fluoro-4-[[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methyl]indazole-1-carboxylate (CID 157023389) is tert-butyl 5-chloro-6-fluoro-4-[[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-6-fluoro-4-[[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-6-fluoro-4-[[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methyl]indazole-1-carboxylate is CN1CCc2c(cccc2Oc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3c(n2)N(Cc2c(Cl)c(F)cc4c2cnn4C(=O)OC(C)(C)C)CCC3)C1.
What is the InChIKey of tert-butyl 5-chloro-6-fluoro-4-[[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methyl]indazole-1-carboxylate?
The InChIKey is HRIDFMWMDCIDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48ClFN8O5/c1-38(2,3)53-36(50)47-18-16-46(17-19-47)33-26-11-9-14-48(34(26)44-35(43-33)52-31-12-8-10-24-22-45(7)15-13-25(24)31)23-28-27-21-42-49(37(51)54-39(4,5)6)30(27)20-29(41)32(28)40/h8,10,12,20-21H,9,11,13-19,22-23H2,1-7H3.
What are the key properties of tert-butyl 5-chloro-6-fluoro-4-[[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methyl]indazole-1-carboxylate?
tert-butyl 5-chloro-6-fluoro-4-[[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methyl]indazole-1-carboxylate has a molecular weight of 763.32 g/mol, XLogP of 7.19, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-6-fluoro-4-[[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methyl]indazole-1-carboxylate is sourced from PubChem (CID 157023389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).