tert-butyl 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

C30H37ClFN7O4S — CID 175897055

IUPACtert-butyl 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCSc1nc(C2CNCCN2C(=O)OC(C)(C)C)c2c(n1)N(C(=O)c1c(Cl)c(F)cc3c1cnn3C1CCCCO1)CCC2
InChIInChI=1S/C30H37ClFN7O4S/c1-30(2,3)43-29(41)37-12-10-33-16-21(37)25-17-8-7-11-38(26(17)36-28(35-25)44-4)27(40)23-18-15-34-39(22-9-5-6-13-42-22)20(18)14-19(32)24(23)31/h14-15,21-22,33H,5-13,16H2,1-4H3
InChIKeyFVPPLRGGZNBURC-UHFFFAOYSA-N
MW646.19 g/mol
LogP5.51
Rot. Bonds4

About tert-butyl 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 175897055) has the molecular formula C30H37ClFN7O4S and a molecular weight of 646.19 g/mol. Its IUPAC name is tert-butyl 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID175897055
Molecular FormulaC30H37ClFN7O4S
Molecular Weight646.19 g/mol
Exact Mass645.23
IUPAC Nametert-butyl 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCSc1nc(C2CNCCN2C(=O)OC(C)(C)C)c2c(n1)N(C(=O)c1c(Cl)c(F)cc3c1cnn3C1CCCCO1)CCC2
InChIInChI=1S/C30H37ClFN7O4S/c1-30(2,3)43-29(41)37-12-10-33-16-21(37)25-17-8-7-11-38(26(17)36-28(35-25)44-4)27(40)23-18-15-34-39(22-9-5-6-13-42-22)20(18)14-19(32)24(23)31/h14-15,21-22,33H,5-13,16H2,1-4H3
InChIKeyFVPPLRGGZNBURC-UHFFFAOYSA-N
XLogP5.51
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.19
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[7-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 175896992
2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175760836
tert-butyl 2-(6-chloro-2,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 175980399
tert-butyl 3-hydroxy-3-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
CID 126486014
tert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 154696835
tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-(3-cyano-3-methylazetidin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 139345919
tert-butyl 2-tert-butyl-4-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 139345810
tert-butyl (2S,4S)-4-[8-chloro-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6-fluoro-4-methylsulfanylpyrazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate
CID 156892204
tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate
CID 51556790
4-chloro-6-fluoro-5-iodo-1-(oxan-2-yl)indazole
CID 171567702
tert-butyl 3-[3-chloro-5-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 167376489
tert-butyl 4-[5-amino-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
CID 126486097

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 175897055) is tert-butyl 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is CSc1nc(C2CNCCN2C(=O)OC(C)(C)C)c2c(n1)N(C(=O)c1c(Cl)c(F)cc3c1cnn3C1CCCCO1)CCC2.
What is the InChIKey of tert-butyl 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is FVPPLRGGZNBURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClFN7O4S/c1-30(2,3)43-29(41)37-12-10-33-16-21(37)25-17-8-7-11-38(26(17)36-28(35-25)44-4)27(40)23-18-15-34-39(22-9-5-6-13-42-22)20(18)14-19(32)24(23)31/h14-15,21-22,33H,5-13,16H2,1-4H3.
What are the key properties of tert-butyl 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 646.19 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 175897055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).