N-tert-butyl-2-fluoro-5-[4-[[5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide

C27H30FN5O3 — CID 70864375

IUPACN-tert-butyl-2-fluoro-5-[4-[[5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide
SMILESCOCCn1ccc2ncnc(Nc3ccc(Oc4ccc(F)c(C(=O)NC(C)(C)C)c4)c(C)c3)c21
InChIInChI=1S/C27H30FN5O3/c1-17-14-18(31-25-24-22(29-16-30-25)10-11-33(24)12-13-35-5)6-9-23(17)36-19-7-8-21(28)20(15-19)26(34)32-27(2,3)4/h6-11,14-16H,12-13H2,1-5H3,(H,32,34)(H,29,30,31)
InChIKeyBZYZMNGPYNPMFP-UHFFFAOYSA-N
MW491.57 g/mol
LogP5.59
Rot. Bonds8

About N-tert-butyl-2-fluoro-5-[4-[[5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide

N-tert-butyl-2-fluoro-5-[4-[[5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide (PubChem CID 70864375) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is N-tert-butyl-2-fluoro-5-[4-[[5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide.

Molecular Properties

Compound NameN-tert-butyl-2-fluoro-5-[4-[[5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide
PubChem CID70864375
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC NameN-tert-butyl-2-fluoro-5-[4-[[5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide
SMILESCOCCn1ccc2ncnc(Nc3ccc(Oc4ccc(F)c(C(=O)NC(C)(C)C)c4)c(C)c3)c21
InChIInChI=1S/C27H30FN5O3/c1-17-14-18(31-25-24-22(29-16-30-25)10-11-33(24)12-13-35-5)6-9-23(17)36-19-7-8-21(28)20(15-19)26(34)32-27(2,3)4/h6-11,14-16H,12-13H2,1-5H3,(H,32,34)(H,29,30,31)
InChIKeyBZYZMNGPYNPMFP-UHFFFAOYSA-N
XLogP5.59
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-fluoro-5-[4-[[5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide?
The IUPAC name of N-tert-butyl-2-fluoro-5-[4-[[5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide (CID 70864375) is N-tert-butyl-2-fluoro-5-[4-[[5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide.
What is the SMILES notation for N-tert-butyl-2-fluoro-5-[4-[[5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide?
The canonical SMILES for N-tert-butyl-2-fluoro-5-[4-[[5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide is COCCn1ccc2ncnc(Nc3ccc(Oc4ccc(F)c(C(=O)NC(C)(C)C)c4)c(C)c3)c21.
What is the InChIKey of N-tert-butyl-2-fluoro-5-[4-[[5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide?
The InChIKey is BZYZMNGPYNPMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-17-14-18(31-25-24-22(29-16-30-25)10-11-33(24)12-13-35-5)6-9-23(17)36-19-7-8-21(28)20(15-19)26(34)32-27(2,3)4/h6-11,14-16H,12-13H2,1-5H3,(H,32,34)(H,29,30,31).
What are the key properties of N-tert-butyl-2-fluoro-5-[4-[[5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide?
N-tert-butyl-2-fluoro-5-[4-[[5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide has a molecular weight of 491.57 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-fluoro-5-[4-[[5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide is sourced from PubChem (CID 70864375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).