tert-butyl N-[4-fluoro-2-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]phenyl]carbamate

C24H24F2N6O5 — CID 66970500

IUPACtert-butyl N-[4-fluoro-2-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)cc1Nc1ncc([N+](=O)[O-])c(N[C@@H]2CCOc3c(F)cccc32)n1
InChIInChI=1S/C24H24F2N6O5/c1-24(2,3)37-23(33)30-17-8-7-13(25)11-18(17)29-22-27-12-19(32(34)35)21(31-22)28-16-9-10-36-20-14(16)5-4-6-15(20)26/h4-8,11-12,16H,9-10H2,1-3H3,(H,30,33)(H2,27,28,29,31)/t16-/m1/s1
InChIKeyCVARZKZDGOMDTI-MRXNPFEDSA-N
MW514.49 g/mol
LogP5.69
Rot. Bonds6

About tert-butyl N-[4-fluoro-2-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]phenyl]carbamate

tert-butyl N-[4-fluoro-2-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]phenyl]carbamate (PubChem CID 66970500) has the molecular formula C24H24F2N6O5 and a molecular weight of 514.49 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-2-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-2-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]phenyl]carbamate
PubChem CID66970500
Molecular FormulaC24H24F2N6O5
Molecular Weight514.49 g/mol
Exact Mass514.18
IUPAC Nametert-butyl N-[4-fluoro-2-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)cc1Nc1ncc([N+](=O)[O-])c(N[C@@H]2CCOc3c(F)cccc32)n1
InChIInChI=1S/C24H24F2N6O5/c1-24(2,3)37-23(33)30-17-8-7-13(25)11-18(17)29-22-27-12-19(32(34)35)21(31-22)28-16-9-10-36-20-14(16)5-4-6-15(20)26/h4-8,11-12,16H,9-10H2,1-3H3,(H,30,33)(H2,27,28,29,31)/t16-/m1/s1
InChIKeyCVARZKZDGOMDTI-MRXNPFEDSA-N
XLogP5.69
TPSA140.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.49
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

PKC-theta inhibitor
CID 10253430
N2-(2-methoxybenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 10431115
N4-(4-amino-cyclohexylmethyl)-5-nitro-N2-(2-trifluoromethoxy-benzyl)-pyrimidine-2,4-diamine
CID 16202211
5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)pyridin-3-yl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine
CID 25167444
2-[[4-[[[5-Nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide
CID 25167445
5-nitro-4-N-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 25167579
N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-phenylacetamide
CID 25167711
N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide
CID 25167712
N-(trans-4-{[(5-nitro-2-{[2-(trifluoromethoxy)benzyl]amino}pyrimidin-4-yl)amino]methyl}cyclohexyl)-2-pyridin-4-ylacetamide
CID 25167714
N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide
CID 25167847
(1R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol
CID 25167984
(1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol
CID 25167985

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-2-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-fluoro-2-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]phenyl]carbamate (CID 66970500) is tert-butyl N-[4-fluoro-2-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-2-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-2-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(F)cc1Nc1ncc([N+](=O)[O-])c(N[C@@H]2CCOc3c(F)cccc32)n1.
What is the InChIKey of tert-butyl N-[4-fluoro-2-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]phenyl]carbamate?
The InChIKey is CVARZKZDGOMDTI-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H24F2N6O5/c1-24(2,3)37-23(33)30-17-8-7-13(25)11-18(17)29-22-27-12-19(32(34)35)21(31-22)28-16-9-10-36-20-14(16)5-4-6-15(20)26/h4-8,11-12,16H,9-10H2,1-3H3,(H,30,33)(H2,27,28,29,31)/t16-/m1/s1.
What are the key properties of tert-butyl N-[4-fluoro-2-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]phenyl]carbamate?
tert-butyl N-[4-fluoro-2-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]phenyl]carbamate has a molecular weight of 514.49 g/mol, XLogP of 5.69, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-fluoro-2-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]phenyl]carbamate is sourced from PubChem (CID 66970500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).