acetonitrile;tert-butyl 4-[8-fluoro-7-(2-fluoro-6-hydroperoxyphenyl)-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

C25H28F2N6O4 — CID 154644172

IUPACacetonitrile;tert-butyl 4-[8-fluoro-7-(2-fluoro-6-hydroperoxyphenyl)-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC#N.Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cnc(-c3c(F)cccc3OO)c(F)c2n1
InChIInChI=1S/C23H25F2N5O4.C2H3N/c1-13-27-19-14(12-26-20(18(19)25)17-15(24)6-5-7-16(17)34-32)21(28-13)29-8-10-30(11-9-29)22(31)33-23(2,3)4;1-2-3/h5-7,12,32H,8-11H2,1-4H3;1H3
InChIKeyGRSMZUQSJRLNFQ-UHFFFAOYSA-N
MW514.53 g/mol
LogP4.72
Rot. Bonds3

About acetonitrile;tert-butyl 4-[8-fluoro-7-(2-fluoro-6-hydroperoxyphenyl)-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

acetonitrile;tert-butyl 4-[8-fluoro-7-(2-fluoro-6-hydroperoxyphenyl)-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 154644172) has the molecular formula C25H28F2N6O4 and a molecular weight of 514.53 g/mol. Its IUPAC name is acetonitrile;tert-butyl 4-[8-fluoro-7-(2-fluoro-6-hydroperoxyphenyl)-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameacetonitrile;tert-butyl 4-[8-fluoro-7-(2-fluoro-6-hydroperoxyphenyl)-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID154644172
Molecular FormulaC25H28F2N6O4
Molecular Weight514.53 g/mol
Exact Mass514.21
IUPAC Nameacetonitrile;tert-butyl 4-[8-fluoro-7-(2-fluoro-6-hydroperoxyphenyl)-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC#N.Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cnc(-c3c(F)cccc3OO)c(F)c2n1
InChIInChI=1S/C23H25F2N5O4.C2H3N/c1-13-27-19-14(12-26-20(18(19)25)17-15(24)6-5-7-16(17)34-32)21(28-13)29-8-10-30(11-9-29)22(31)33-23(2,3)4;1-2-3/h5-7,12,32H,8-11H2,1-4H3;1H3
InChIKeyGRSMZUQSJRLNFQ-UHFFFAOYSA-N
XLogP4.72
TPSA124.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 154644539
tert-butyl 4-[8-fluoro-7-(3-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 154644390
tert-butyl 4-[2,6-dichloro-7-(2-fluoro-6-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 155344994
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(pyrimidin-2-ylmethylamino)methyl]quinazolin-4-yl]piperazine-1-carboxylate
CID 131965147
tert-butyl 4-(2,7-dichloro-3-cyano-8-fluoro-1,6-naphthyridin-4-yl)piperazine-1-carboxylate
CID 163289272
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 171323898
tert-butyl 4-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate
CID 139881761
tert-butyl 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate
CID 168824077
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 156527886

Frequently Asked Questions

What is the IUPAC name of acetonitrile;tert-butyl 4-[8-fluoro-7-(2-fluoro-6-hydroperoxyphenyl)-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of acetonitrile;tert-butyl 4-[8-fluoro-7-(2-fluoro-6-hydroperoxyphenyl)-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 154644172) is acetonitrile;tert-butyl 4-[8-fluoro-7-(2-fluoro-6-hydroperoxyphenyl)-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for acetonitrile;tert-butyl 4-[8-fluoro-7-(2-fluoro-6-hydroperoxyphenyl)-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for acetonitrile;tert-butyl 4-[8-fluoro-7-(2-fluoro-6-hydroperoxyphenyl)-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC#N.Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cnc(-c3c(F)cccc3OO)c(F)c2n1.
What is the InChIKey of acetonitrile;tert-butyl 4-[8-fluoro-7-(2-fluoro-6-hydroperoxyphenyl)-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is GRSMZUQSJRLNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O4.C2H3N/c1-13-27-19-14(12-26-20(18(19)25)17-15(24)6-5-7-16(17)34-32)21(28-13)29-8-10-30(11-9-29)22(31)33-23(2,3)4;1-2-3/h5-7,12,32H,8-11H2,1-4H3;1H3.
What are the key properties of acetonitrile;tert-butyl 4-[8-fluoro-7-(2-fluoro-6-hydroperoxyphenyl)-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
acetonitrile;tert-butyl 4-[8-fluoro-7-(2-fluoro-6-hydroperoxyphenyl)-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 514.53 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;tert-butyl 4-[8-fluoro-7-(2-fluoro-6-hydroperoxyphenyl)-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 154644172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).