tert-butyl N-[2-[[4-(2,6-difluoro-N-formylanilino)-5-(methylaminomethyl)-6-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate

C32H41F2N7O4 — CID 143302691

IUPACtert-butyl N-[2-[[4-(2,6-difluoro-N-formylanilino)-5-(methylaminomethyl)-6-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate
SMILESCNCc1c(-c2cc(C(=O)NC(C)C)ccc2C)nc(NCCN(C)C(=O)OC(C)(C)C)nc1N(C=O)c1c(F)cccc1F
InChIInChI=1S/C32H41F2N7O4/c1-19(2)37-29(43)21-13-12-20(3)22(16-21)26-23(17-35-7)28(41(18-42)27-24(33)10-9-11-25(27)34)39-30(38-26)36-14-15-40(8)31(44)45-32(4,5)6/h9-13,16,18-19,35H,14-15,17H2,1-8H3,(H,37,43)(H,36,38,39)
InChIKeyIOHFMESSYIPQES-UHFFFAOYSA-N
MW625.72 g/mol
LogP5.16
Rot. Bonds12

About tert-butyl N-[2-[[4-(2,6-difluoro-N-formylanilino)-5-(methylaminomethyl)-6-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[4-(2,6-difluoro-N-formylanilino)-5-(methylaminomethyl)-6-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate (PubChem CID 143302691) has the molecular formula C32H41F2N7O4 and a molecular weight of 625.72 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-(2,6-difluoro-N-formylanilino)-5-(methylaminomethyl)-6-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-(2,6-difluoro-N-formylanilino)-5-(methylaminomethyl)-6-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate
PubChem CID143302691
Molecular FormulaC32H41F2N7O4
Molecular Weight625.72 g/mol
Exact Mass625.32
IUPAC Nametert-butyl N-[2-[[4-(2,6-difluoro-N-formylanilino)-5-(methylaminomethyl)-6-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate
SMILESCNCc1c(-c2cc(C(=O)NC(C)C)ccc2C)nc(NCCN(C)C(=O)OC(C)(C)C)nc1N(C=O)c1c(F)cccc1F
InChIInChI=1S/C32H41F2N7O4/c1-19(2)37-29(43)21-13-12-20(3)22(16-21)26-23(17-35-7)28(41(18-42)27-24(33)10-9-11-25(27)34)39-30(38-26)36-14-15-40(8)31(44)45-32(4,5)6/h9-13,16,18-19,35H,14-15,17H2,1-8H3,(H,37,43)(H,36,38,39)
InChIKeyIOHFMESSYIPQES-UHFFFAOYSA-N
XLogP5.16
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.72
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-difluorophenyl)-N-[6-[5-[1-(4-fluoroanilino)ethenyl]-2-methylphenyl]-5-(methylaminomethyl)-2-methylsulfinylpyrimidin-4-yl]formamide
CID 143302572
3-[8-(2,6-difluorophenyl)-2-(2-methoxyethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
CID 59208130
3-[2-[3-(dibutylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
CID 24785471
3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide
CID 59212732
3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
CID 59212716
3-[8-(2,6-difluorophenyl)-7-oxo-2-[2-(propan-2-ylamino)ethylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N,4-trimethylbenzamide
CID 59208005
[1-[8-(2,6-difluorophenyl)-4-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-methylcarbamic acid
CID 67512742
3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;ethane
CID 143302506
3-[8-(2,6-difluorophenyl)-2-(4-methylpiperazin-1-yl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
CID 59207986
N-(3,5-difluorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide
CID 59207994
3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-N-(2-methoxyethyl)-4-methylbenzamide;ethane
CID 143596914
tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate
CID 138521625

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-(2,6-difluoro-N-formylanilino)-5-(methylaminomethyl)-6-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[4-(2,6-difluoro-N-formylanilino)-5-(methylaminomethyl)-6-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate (CID 143302691) is tert-butyl N-[2-[[4-(2,6-difluoro-N-formylanilino)-5-(methylaminomethyl)-6-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-(2,6-difluoro-N-formylanilino)-5-(methylaminomethyl)-6-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[4-(2,6-difluoro-N-formylanilino)-5-(methylaminomethyl)-6-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate is CNCc1c(-c2cc(C(=O)NC(C)C)ccc2C)nc(NCCN(C)C(=O)OC(C)(C)C)nc1N(C=O)c1c(F)cccc1F.
What is the InChIKey of tert-butyl N-[2-[[4-(2,6-difluoro-N-formylanilino)-5-(methylaminomethyl)-6-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate?
The InChIKey is IOHFMESSYIPQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F2N7O4/c1-19(2)37-29(43)21-13-12-20(3)22(16-21)26-23(17-35-7)28(41(18-42)27-24(33)10-9-11-25(27)34)39-30(38-26)36-14-15-40(8)31(44)45-32(4,5)6/h9-13,16,18-19,35H,14-15,17H2,1-8H3,(H,37,43)(H,36,38,39).
What are the key properties of tert-butyl N-[2-[[4-(2,6-difluoro-N-formylanilino)-5-(methylaminomethyl)-6-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[4-(2,6-difluoro-N-formylanilino)-5-(methylaminomethyl)-6-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate has a molecular weight of 625.72 g/mol, XLogP of 5.16, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-(2,6-difluoro-N-formylanilino)-5-(methylaminomethyl)-6-[2-methyl-5-(propan-2-ylcarbamoyl)phenyl]pyrimidin-2-yl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 143302691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).