N-[3-[2-[2-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethyl]-7-fluoro-1-(hydroxymethyl)-1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-8-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C47H53F3N10O7S — CID 168959503

IUPACN-[3-[2-[2-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethyl]-7-fluoro-1-(hydroxymethyl)-1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-8-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCCCSc1nc(NCCN)c(N)c(N(N)Cc2ccc(C#CC(=O)NCCOCCC3Cn4c(cc5cc(NC(=O)C6(c7ccc8c(c7)OC(F)(F)O8)CC6)c(F)cc54)C(C)(CO)O3)cc2)n1
InChIInChI=1S/C47H53F3N10O7S/c1-3-20-68-44-57-41(55-16-15-51)40(52)42(58-44)60(53)25-29-6-4-28(5-7-29)8-11-39(62)54-17-19-64-18-12-32-26-59-35-24-33(48)34(21-30(35)22-38(59)45(2,27-61)65-32)56-43(63)46(13-14-46)31-9-10-36-37(23-31)67-47(49,50)66-36/h4-7,9-10,21-24,32,61H,3,12-20,25-27,51-53H2,1-2H3,(H,54,62)(H,56,63)(H,55,57,58)
InChIKeyXAUGFOIORUFICQ-UHFFFAOYSA-N
MW959.06 g/mol
LogP5.08
Rot. Bonds19

About N-[3-[2-[2-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethyl]-7-fluoro-1-(hydroxymethyl)-1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-8-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[3-[2-[2-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethyl]-7-fluoro-1-(hydroxymethyl)-1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-8-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 168959503) has the molecular formula C47H53F3N10O7S and a molecular weight of 959.06 g/mol. Its IUPAC name is N-[3-[2-[2-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethyl]-7-fluoro-1-(hydroxymethyl)-1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-8-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[2-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethyl]-7-fluoro-1-(hydroxymethyl)-1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-8-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID168959503
Molecular FormulaC47H53F3N10O7S
Molecular Weight959.06 g/mol
Exact Mass958.38
IUPAC NameN-[3-[2-[2-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethyl]-7-fluoro-1-(hydroxymethyl)-1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-8-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCCCSc1nc(NCCN)c(N)c(N(N)Cc2ccc(C#CC(=O)NCCOCCC3Cn4c(cc5cc(NC(=O)C6(c7ccc8c(c7)OC(F)(F)O8)CC6)c(F)cc54)C(C)(CO)O3)cc2)n1
InChIInChI=1S/C47H53F3N10O7S/c1-3-20-68-44-57-41(55-16-15-51)40(52)42(58-44)60(53)25-29-6-4-28(5-7-29)8-11-39(62)54-17-19-64-18-12-32-26-59-35-24-33(48)34(21-30(35)22-38(59)45(2,27-61)65-32)56-43(63)46(13-14-46)31-9-10-36-37(23-31)67-47(49,50)66-36/h4-7,9-10,21-24,32,61H,3,12-20,25-27,51-53H2,1-2H3,(H,54,62)(H,56,63)(H,55,57,58)
InChIKeyXAUGFOIORUFICQ-UHFFFAOYSA-N
XLogP5.08
TPSA239.39 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500959.06
LogP ≤ 55.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[3-[2-[2-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethyl]-7-fluoro-1-(hydroxymethyl)-1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-8-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide with MolForge

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Related Compounds

N-[1-(2-aminoethyl)-2-tert-butyl-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59129249
N-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]formamide
CID 168958590
tert-butyl N-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethyl]carbamate
CID 168959885
prop-1-en-2-yl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate
CID 89040351
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-(2-hydroxyethyl)-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]cyclopropane-1-carboxamide
CID 24762646
N-[1-[3-cyclopropyl-2-(hydroxymethyl)but-3-enyl]-6-fluoro-2-(2-nitrosopropan-2-yl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 91204500
2-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethylamino]-1-(2-oxoethyl)pyrrolo[2,3-b]pyridine-5-carboxamide
CID 175935160
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-[1-[5-[[6-[[4-[[3-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]prop-2-ynylamino]methyl]pyrazol-1-yl]methyl]pyridazin-3-yl]methoxy]pentoxy]-2-methylpropan-2-yl]indol-5-yl]cyclopropane-1-carboxamide
CID 167270339
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzamide
CID 166555943
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206955
N-[2-tert-butyl-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59129373
N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59165796

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethyl]-7-fluoro-1-(hydroxymethyl)-1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-8-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[3-[2-[2-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethyl]-7-fluoro-1-(hydroxymethyl)-1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-8-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 168959503) is N-[3-[2-[2-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethyl]-7-fluoro-1-(hydroxymethyl)-1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-8-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[2-[2-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethyl]-7-fluoro-1-(hydroxymethyl)-1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-8-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[2-[2-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethyl]-7-fluoro-1-(hydroxymethyl)-1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-8-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is CCCSc1nc(NCCN)c(N)c(N(N)Cc2ccc(C#CC(=O)NCCOCCC3Cn4c(cc5cc(NC(=O)C6(c7ccc8c(c7)OC(F)(F)O8)CC6)c(F)cc54)C(C)(CO)O3)cc2)n1.
What is the InChIKey of N-[3-[2-[2-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethyl]-7-fluoro-1-(hydroxymethyl)-1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-8-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is XAUGFOIORUFICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53F3N10O7S/c1-3-20-68-44-57-41(55-16-15-51)40(52)42(58-44)60(53)25-29-6-4-28(5-7-29)8-11-39(62)54-17-19-64-18-12-32-26-59-35-24-33(48)34(21-30(35)22-38(59)45(2,27-61)65-32)56-43(63)46(13-14-46)31-9-10-36-37(23-31)67-47(49,50)66-36/h4-7,9-10,21-24,32,61H,3,12-20,25-27,51-53H2,1-2H3,(H,54,62)(H,56,63)(H,55,57,58).
What are the key properties of N-[3-[2-[2-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethyl]-7-fluoro-1-(hydroxymethyl)-1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-8-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-[3-[2-[2-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethyl]-7-fluoro-1-(hydroxymethyl)-1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-8-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 959.06 g/mol, XLogP of 5.08, 19 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[3-[4-[[amino-[5-amino-6-(2-aminoethylamino)-2-propylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-ynoylamino]ethoxy]ethyl]-7-fluoro-1-(hydroxymethyl)-1-methyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-8-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 168959503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).