phenyl N-[4-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]carbamate

C25H25N5O4 — CID 22736249

IUPACphenyl N-[4-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]carbamate
SMILESCOc1cc(-c2cn(C3CCOCC3)c3ncnc(N)c23)ccc1NC(=O)Oc1ccccc1
InChIInChI=1S/C25H25N5O4/c1-32-21-13-16(7-8-20(21)29-25(31)34-18-5-3-2-4-6-18)19-14-30(17-9-11-33-12-10-17)24-22(19)23(26)27-15-28-24/h2-8,13-15,17H,9-12H2,1H3,(H,29,31)(H2,26,27,28)
InChIKeyQWJCULDQFSFIEW-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.65
Rot. Bonds5

About phenyl N-[4-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]carbamate

phenyl N-[4-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]carbamate (PubChem CID 22736249) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is phenyl N-[4-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[4-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]carbamate
PubChem CID22736249
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Namephenyl N-[4-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]carbamate
SMILESCOc1cc(-c2cn(C3CCOCC3)c3ncnc(N)c23)ccc1NC(=O)Oc1ccccc1
InChIInChI=1S/C25H25N5O4/c1-32-21-13-16(7-8-20(21)29-25(31)34-18-5-3-2-4-6-18)19-14-30(17-9-11-33-12-10-17)24-22(19)23(26)27-15-28-24/h2-8,13-15,17H,9-12H2,1H3,(H,29,31)(H2,26,27,28)
InChIKeyQWJCULDQFSFIEW-UHFFFAOYSA-N
XLogP4.65
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]carbamate?
The IUPAC name of phenyl N-[4-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]carbamate (CID 22736249) is phenyl N-[4-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]carbamate.
What is the SMILES notation for phenyl N-[4-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]carbamate?
The canonical SMILES for phenyl N-[4-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]carbamate is COc1cc(-c2cn(C3CCOCC3)c3ncnc(N)c23)ccc1NC(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-[4-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]carbamate?
The InChIKey is QWJCULDQFSFIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-32-21-13-16(7-8-20(21)29-25(31)34-18-5-3-2-4-6-18)19-14-30(17-9-11-33-12-10-17)24-22(19)23(26)27-15-28-24/h2-8,13-15,17H,9-12H2,1H3,(H,29,31)(H2,26,27,28).
What are the key properties of phenyl N-[4-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]carbamate?
phenyl N-[4-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]carbamate has a molecular weight of 459.51 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[4-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]carbamate is sourced from PubChem (CID 22736249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).