tert-butyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenoxy]phenyl]carbamate

C33H32BrN7O4 — CID 67040297

IUPACtert-butyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenoxy]phenyl]carbamate
SMILESCC(C)c1ccc2c(Nc3cc(C(=O)Nc4ccc(Br)cn4)ccc3Oc3ccc(NC(=O)OC(C)(C)C)cc3)ncnc2n1
InChIInChI=1S/C33H32BrN7O4/c1-19(2)25-13-12-24-29(39-25)36-18-37-30(24)40-26-16-20(31(42)41-28-15-7-21(34)17-35-28)6-14-27(26)44-23-10-8-22(9-11-23)38-32(43)45-33(3,4)5/h6-19H,1-5H3,(H,38,43)(H,35,41,42)(H,36,37,39,40)
InChIKeyHMLXYYWRTQSBCU-UHFFFAOYSA-N
MW670.57 g/mol
LogP8.44
Rot. Bonds8

About tert-butyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenoxy]phenyl]carbamate

tert-butyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenoxy]phenyl]carbamate (PubChem CID 67040297) has the molecular formula C33H32BrN7O4 and a molecular weight of 670.57 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenoxy]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenoxy]phenyl]carbamate
PubChem CID67040297
Molecular FormulaC33H32BrN7O4
Molecular Weight670.57 g/mol
Exact Mass669.17
IUPAC Nametert-butyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenoxy]phenyl]carbamate
SMILESCC(C)c1ccc2c(Nc3cc(C(=O)Nc4ccc(Br)cn4)ccc3Oc3ccc(NC(=O)OC(C)(C)C)cc3)ncnc2n1
InChIInChI=1S/C33H32BrN7O4/c1-19(2)25-13-12-24-29(39-25)36-18-37-30(24)40-26-16-20(31(42)41-28-15-7-21(34)17-35-28)6-14-27(26)44-23-10-8-22(9-11-23)38-32(43)45-33(3,4)5/h6-19H,1-5H3,(H,38,43)(H,35,41,42)(H,36,37,39,40)
InChIKeyHMLXYYWRTQSBCU-UHFFFAOYSA-N
XLogP8.44
TPSA140.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.57
LogP ≤ 58.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenoxy]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenoxy]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenoxy]phenyl]carbamate (CID 67040297) is tert-butyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenoxy]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenoxy]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenoxy]phenyl]carbamate is CC(C)c1ccc2c(Nc3cc(C(=O)Nc4ccc(Br)cn4)ccc3Oc3ccc(NC(=O)OC(C)(C)C)cc3)ncnc2n1.
What is the InChIKey of tert-butyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenoxy]phenyl]carbamate?
The InChIKey is HMLXYYWRTQSBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32BrN7O4/c1-19(2)25-13-12-24-29(39-25)36-18-37-30(24)40-26-16-20(31(42)41-28-15-7-21(34)17-35-28)6-14-27(26)44-23-10-8-22(9-11-23)38-32(43)45-33(3,4)5/h6-19H,1-5H3,(H,38,43)(H,35,41,42)(H,36,37,39,40).
What are the key properties of tert-butyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenoxy]phenyl]carbamate?
tert-butyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenoxy]phenyl]carbamate has a molecular weight of 670.57 g/mol, XLogP of 8.44, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenoxy]phenyl]carbamate is sourced from PubChem (CID 67040297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).