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

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

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Related Compounds

1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-benzylurea
CID 54264130
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-1-phenylmethanesulfonamide
CID 54222271
N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-chloro-6-methylbenzamide
CID 21303002
4-[4-amino-5-(4-amino-3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-one
CID 22736390
5-(4-amino-3-methoxyphenyl)-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 22736421
4-[4-[4-amino-5-(3-methoxy-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
CID 166758755
2-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide
CID 139922678
N-[4-[4-amino-7-[1-(3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 139423485
N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide
CID 175332411
1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 59757863
acetic acid;5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 86589013
acetic acid;5-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzaldehyde
CID 86589014

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).