tert-butyl N-[8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C26H30FN5O6 — CID 134229869

IUPACtert-butyl N-[8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCN(C(=O)c1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c(F)cccc12)c1cccc(CO)n1
InChIInChI=1S/C26H30FN5O6/c1-25(2,3)37-23(35)32(24(36)38-26(4,5)6)22-29-19-16(11-9-12-17(19)27)20(30-22)21(34)31(7)18-13-8-10-15(14-33)28-18/h8-13,33H,14H2,1-7H3
InChIKeyOJPOGKBCYJNISV-UHFFFAOYSA-N
MW527.55 g/mol
LogP4.61
Rot. Bonds4

About tert-butyl N-[8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 134229869) has the molecular formula C26H30FN5O6 and a molecular weight of 527.55 g/mol. Its IUPAC name is tert-butyl N-[8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID134229869
Molecular FormulaC26H30FN5O6
Molecular Weight527.55 g/mol
Exact Mass527.22
IUPAC Nametert-butyl N-[8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCN(C(=O)c1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c(F)cccc12)c1cccc(CO)n1
InChIInChI=1S/C26H30FN5O6/c1-25(2,3)37-23(35)32(24(36)38-26(4,5)6)22-29-19-16(11-9-12-17(19)27)20(30-22)21(34)31(7)18-13-8-10-15(14-33)28-18/h8-13,33H,14H2,1-7H3
InChIKeyOJPOGKBCYJNISV-UHFFFAOYSA-N
XLogP4.61
TPSA135.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 134229869) is tert-butyl N-[8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CN(C(=O)c1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c(F)cccc12)c1cccc(CO)n1.
What is the InChIKey of tert-butyl N-[8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is OJPOGKBCYJNISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O6/c1-25(2,3)37-23(35)32(24(36)38-26(4,5)6)22-29-19-16(11-9-12-17(19)27)20(30-22)21(34)31(7)18-13-8-10-15(14-33)28-18/h8-13,33H,14H2,1-7H3.
What are the key properties of tert-butyl N-[8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 527.55 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-fluoro-4-[[6-(hydroxymethyl)-2-pyridinyl]-methylcarbamoyl]quinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 134229869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).