tert-butyl N-[(3R)-1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]-N-methylcarbamate

C38H45FN8O6 — CID 177195454

IUPACtert-butyl N-[(3R)-1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCOc1ccc(CNc2ncnc3cc(N4CC[C@@H](N(C)C(=O)OC(C)(C)C)C4)nc(Oc4c(F)ccc5c4cnn5C4CCCCO4)c23)c(OC)c1
InChIInChI=1S/C38H45FN8O6/c1-38(2,3)53-37(48)45(4)24-14-15-46(21-24)31-18-28-33(35(42-22-41-28)40-19-23-10-11-25(49-5)17-30(23)50-6)36(44-31)52-34-26-20-43-47(29(26)13-12-27(34)39)32-9-7-8-16-51-32/h10-13,17-18,20,22,24,32H,7-9,14-16,19,21H2,1-6H3,(H,40,41,42)/t24-,32?/m1/s1
InChIKeyFKUDCRPBNOTSLF-IFIVVKAWSA-N
MW728.83 g/mol
LogP7.08
Rot. Bonds10

About tert-butyl N-[(3R)-1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3R)-1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 177195454) has the molecular formula C38H45FN8O6 and a molecular weight of 728.83 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID177195454
Molecular FormulaC38H45FN8O6
Molecular Weight728.83 g/mol
Exact Mass728.34
IUPAC Nametert-butyl N-[(3R)-1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCOc1ccc(CNc2ncnc3cc(N4CC[C@@H](N(C)C(=O)OC(C)(C)C)C4)nc(Oc4c(F)ccc5c4cnn5C4CCCCO4)c23)c(OC)c1
InChIInChI=1S/C38H45FN8O6/c1-38(2,3)53-37(48)45(4)24-14-15-46(21-24)31-18-28-33(35(42-22-41-28)40-19-23-10-11-25(49-5)17-30(23)50-6)36(44-31)52-34-26-20-43-47(29(26)13-12-27(34)39)32-9-7-8-16-51-32/h10-13,17-18,20,22,24,32H,7-9,14-16,19,21H2,1-6H3,(H,40,41,42)/t24-,32?/m1/s1
InChIKeyFKUDCRPBNOTSLF-IFIVVKAWSA-N
XLogP7.08
TPSA138.22 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.83
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl N-[(3R)-1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]-N-methylcarbamate with MolForge

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Related Compounds

5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 146241657
7-Methoxy-4-((6-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy)quinoline
CID 57690964
Tert-butyl 4-[4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 57691386
US10266548, Example 2-53-1
CID 71554229
3-[4-[3-Fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694536
tert-butyl [2-({2-[1-(4-ethoxy-2,6-difluorobenzyl)-1H-indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl}oxy)ethyl]carbamate
CID 86732469
US10266548, Example 4-11
CID 89495304
US10131667, Example 205
CID 90030047
US10131667, Example 203
CID 90030216
US10131667, Example 138
CID 90030766
US10131667, Example 204
CID 90030881
1-[(3R)-3-[4-amino-3-(2-fluoro-4-quinolin-4-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 121471970

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]-N-methylcarbamate (CID 177195454) is tert-butyl N-[(3R)-1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]-N-methylcarbamate is COc1ccc(CNc2ncnc3cc(N4CC[C@@H](N(C)C(=O)OC(C)(C)C)C4)nc(Oc4c(F)ccc5c4cnn5C4CCCCO4)c23)c(OC)c1.
What is the InChIKey of tert-butyl N-[(3R)-1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is FKUDCRPBNOTSLF-IFIVVKAWSA-N. The full InChI is InChI=1S/C38H45FN8O6/c1-38(2,3)53-37(48)45(4)24-14-15-46(21-24)31-18-28-33(35(42-22-41-28)40-19-23-10-11-25(49-5)17-30(23)50-6)36(44-31)52-34-26-20-43-47(29(26)13-12-27(34)39)32-9-7-8-16-51-32/h10-13,17-18,20,22,24,32H,7-9,14-16,19,21H2,1-6H3,(H,40,41,42)/t24-,32?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3R)-1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 728.83 g/mol, XLogP of 7.08, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[5-fluoro-1-(oxan-2-yl)indazol-4-yl]oxypyrido[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 177195454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).